[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C89H120N4O75P18S3 — CID 159792466

IUPAC[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESC=C1c2ccc(C)cc2C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O.C=C1c2ccc(C)cc2C=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.C=C1c2sccc2C=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.Cc1cc2ccccc2cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O.Cc1cc2ccccc2cc1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3ccsc3c2=S)[C@@H](O)C1O
InChIInChI=1S/C16H22NO13P3.C16H22NO12P3.C16H21O13P3.C16H21O12P3.C13H18NO12P3S.C12H16NO13P3S2/c1-9-3-4-12-10(2)17(6-5-11(12)7-9)16-15(19)14(18)13(28-16)8-27-32(23,24)30-33(25,26)29-31(20,21)22;1-10-3-4-13-11(2)17(6-5-12(13)7-10)16-8-14(18)15(27-16)9-26-31(22,23)29-32(24,25)28-30(19,20)21;1-9-6-10-4-2-3-5-11(10)7-12(9)16-15(18)14(17)13(27-16)8-26-31(22,23)29-32(24,25)28-30(19,20)21;1-10-6-11-4-2-3-5-12(11)7-13(10)15-8-14(17)16(26-15)9-25-30(21,22)28-31(23,24)27-29(18,19)20;1-8-13-9(3-5-30-13)2-4-14(8)12-6-10(15)11(24-12)7-23-28(19,20)26-29(21,22)25-27(16,17)18;14-8-7(5-23-28(19,20)26-29(21,22)25-27(16,17)18)24-11(9(8)15)13-3-1-6-2-4-31-10(6)12(13)30/h3-7,13-16,18-19H,2,8H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22);3-7,14-16,18H,2,8-9H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-7,13-18H,8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-7,14-17H,8-9H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20);2-5,10-12,15H,1,6-7H2,(H,19,20)(H,21,22)(H2,16,17,18);1-4,7-9,11,14-15H,5H2,(H,19,20)(H,21,22)(H2,16,17,18)/t13-,14?,15+,16-;14?,15-,16-;13-,14?,15+,16+;14?,15-,16-;10?,11-,12-;7-,8?,9+,11-/m111111/s1
InChIKeyNISSMTAIGCKJCF-UKZRPETGSA-N
MW3099.62 g/mol
LogP10.67
Rot. Bonds48

About [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 159792466) has the molecular formula C89H120N4O75P18S3 and a molecular weight of 3099.62 g/mol. Its IUPAC name is [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID159792466
Molecular FormulaC89H120N4O75P18S3
Molecular Weight3099.62 g/mol
Exact Mass3098.01
IUPAC Name[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESC=C1c2ccc(C)cc2C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O.C=C1c2ccc(C)cc2C=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.C=C1c2sccc2C=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.Cc1cc2ccccc2cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O.Cc1cc2ccccc2cc1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3ccsc3c2=S)[C@@H](O)C1O
InChIInChI=1S/C16H22NO13P3.C16H22NO12P3.C16H21O13P3.C16H21O12P3.C13H18NO12P3S.C12H16NO13P3S2/c1-9-3-4-12-10(2)17(6-5-11(12)7-9)16-15(19)14(18)13(28-16)8-27-32(23,24)30-33(25,26)29-31(20,21)22;1-10-3-4-13-11(2)17(6-5-12(13)7-10)16-8-14(18)15(27-16)9-26-31(22,23)29-32(24,25)28-30(19,20)21;1-9-6-10-4-2-3-5-11(10)7-12(9)16-15(18)14(17)13(27-16)8-26-31(22,23)29-32(24,25)28-30(19,20)21;1-10-6-11-4-2-3-5-12(11)7-13(10)15-8-14(17)16(26-15)9-25-30(21,22)28-31(23,24)27-29(18,19)20;1-8-13-9(3-5-30-13)2-4-14(8)12-6-10(15)11(24-12)7-23-28(19,20)26-29(21,22)25-27(16,17)18;14-8-7(5-23-28(19,20)26-29(21,22)25-27(16,17)18)24-11(9(8)15)13-3-1-6-2-4-31-10(6)12(13)30/h3-7,13-16,18-19H,2,8H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22);3-7,14-16,18H,2,8-9H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-7,13-18H,8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-7,14-17H,8-9H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20);2-5,10-12,15H,1,6-7H2,(H,19,20)(H,21,22)(H2,16,17,18);1-4,7-9,11,14-15H,5H2,(H,19,20)(H,21,22)(H2,16,17,18)/t13-,14?,15+,16-;14?,15-,16-;13-,14?,15+,16+;14?,15-,16-;10?,11-,12-;7-,8?,9+,11-/m111111/s1
InChIKeyNISSMTAIGCKJCF-UKZRPETGSA-N
XLogP10.67
TPSA1211.02 Ų
H-Bond Donors33
H-Bond Acceptors58
Rotatable Bonds48
Heavy Atoms189
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003099.62
LogP ≤ 510.67
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 159792466) is [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is C=C1c2ccc(C)cc2C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O.C=C1c2ccc(C)cc2C=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.C=C1c2sccc2C=CN1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.Cc1cc2ccccc2cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O.Cc1cc2ccccc2cc1[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc3ccsc3c2=S)[C@@H](O)C1O.
What is the InChIKey of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is NISSMTAIGCKJCF-UKZRPETGSA-N. The full InChI is InChI=1S/C16H22NO13P3.C16H22NO12P3.C16H21O13P3.C16H21O12P3.C13H18NO12P3S.C12H16NO13P3S2/c1-9-3-4-12-10(2)17(6-5-11(12)7-9)16-15(19)14(18)13(28-16)8-27-32(23,24)30-33(25,26)29-31(20,21)22;1-10-3-4-13-11(2)17(6-5-12(13)7-10)16-8-14(18)15(27-16)9-26-31(22,23)29-32(24,25)28-30(19,20)21;1-9-6-10-4-2-3-5-11(10)7-12(9)16-15(18)14(17)13(27-16)8-26-31(22,23)29-32(24,25)28-30(19,20)21;1-10-6-11-4-2-3-5-12(11)7-13(10)15-8-14(17)16(26-15)9-25-30(21,22)28-31(23,24)27-29(18,19)20;1-8-13-9(3-5-30-13)2-4-14(8)12-6-10(15)11(24-12)7-23-28(19,20)26-29(21,22)25-27(16,17)18;14-8-7(5-23-28(19,20)26-29(21,22)25-27(16,17)18)24-11(9(8)15)13-3-1-6-2-4-31-10(6)12(13)30/h3-7,13-16,18-19H,2,8H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22);3-7,14-16,18H,2,8-9H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-7,13-18H,8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-7,14-17H,8-9H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20);2-5,10-12,15H,1,6-7H2,(H,19,20)(H,21,22)(H2,16,17,18);1-4,7-9,11,14-15H,5H2,(H,19,20)(H,21,22)(H2,16,17,18)/t13-,14?,15+,16-;14?,15-,16-;13-,14?,15+,16+;14?,15-,16-;10?,11-,12-;7-,8?,9+,11-/m111111/s1.
What are the key properties of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 3099.62 g/mol, XLogP of 10.67, 48 rotatable bonds, 33 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5S)-3,4-dihydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4S,5R)-3,4-dihydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(7-methylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(6-methyl-1-methylideneisoquinolin-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;[hydroxy-[[(2R,5R)-3-hydroxy-5-(3-methylnaphthalen-2-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159792466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).