[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H21N4O14P3 — CID 135435775

IUPAC[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cc(=O)nc2c3c(n([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]4(C)O)cc13)N=CN2
InChIInChI=1S/C16H21N4O14P3/c1-7-3-10(21)19-13-11-8(7)4-20(14(11)18-6-17-13)15-16(2,23)12(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h3-4,6,9,12,15,22-23H,5H2,1-2H3,(H,27,28)(H,29,30)(H2,24,25,26)(H,17,18,19,21)/t9-,12-,15-,16-/m1/s1
InChIKeyCRXKIDPIIRQOSZ-KHTZZEJVSA-N
MW586.28 g/mol
LogP0.14
Rot. Bonds8

About [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135435775) has the molecular formula C16H21N4O14P3 and a molecular weight of 586.28 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID135435775
Molecular FormulaC16H21N4O14P3
Molecular Weight586.28 g/mol
Exact Mass586.03
IUPAC Name[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cc(=O)nc2c3c(n([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]4(C)O)cc13)N=CN2
InChIInChI=1S/C16H21N4O14P3/c1-7-3-10(21)19-13-11-8(7)4-20(14(11)18-6-17-13)15-16(2,23)12(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h3-4,6,9,12,15,22-23H,5H2,1-2H3,(H,27,28)(H,29,30)(H2,24,25,26)(H,17,18,19,21)/t9-,12-,15-,16-/m1/s1
InChIKeyCRXKIDPIIRQOSZ-KHTZZEJVSA-N
XLogP0.14
TPSA268.79 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.28
LogP ≤ 50.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135451486
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[12-(methylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135451483
[(2R,3R,4S,5R)-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl acetate
CID 158510802
[5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 135879989
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaene-12-carboxamide
CID 135451476
[(2R,3R,4S,5R)-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hexanoate
CID 157327737
[(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 136505118
3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
CID 136599253
[(2R,3R,4S,5R)-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 159939423
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(9,11,13,15-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,10(17),11,13-heptaen-15-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25235379
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 141260308

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135435775) is [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cc(=O)nc2c3c(n([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]4(C)O)cc13)N=CN2.
What is the InChIKey of [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is CRXKIDPIIRQOSZ-KHTZZEJVSA-N. The full InChI is InChI=1S/C16H21N4O14P3/c1-7-3-10(21)19-13-11-8(7)4-20(14(11)18-6-17-13)15-16(2,23)12(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h3-4,6,9,12,15,22-23H,5H2,1-2H3,(H,27,28)(H,29,30)(H2,24,25,26)(H,17,18,19,21)/t9-,12-,15-,16-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 586.28 g/mol, XLogP of 0.14, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135435775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).