3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid

C20H32N5O7P — CID 126658567

IUPAC3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
SMILESCCC(CC)(OP(=O)(O)C(O)(CC)CC)[C@H]1c2nc3c(N)ncnc3n2C2OC1[C@@H](O)[C@H]2O
InChIInChI=1S/C20H32N5O7P/c1-5-19(6-2,32-33(29,30)20(28,7-3)8-4)10-14-12(26)13(27)18(31-14)25-16(10)24-11-15(21)22-9-23-17(11)25/h9-10,12-14,18,26-28H,5-8H2,1-4H3,(H,29,30)(H2,21,22,23)/t10-,12+,13-,14?,18?/m1/s1
InChIKeyNWTQHHNZCIVJKD-PBWKEARKSA-N
MW485.48 g/mol
LogP1.39
Rot. Bonds8

About 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid

3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid (PubChem CID 126658567) has the molecular formula C20H32N5O7P and a molecular weight of 485.48 g/mol. Its IUPAC name is 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid.

Molecular Properties

Compound Name3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
PubChem CID126658567
Molecular FormulaC20H32N5O7P
Molecular Weight485.48 g/mol
Exact Mass485.20
IUPAC Name3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
SMILESCCC(CC)(OP(=O)(O)C(O)(CC)CC)[C@H]1c2nc3c(N)ncnc3n2C2OC1[C@@H](O)[C@H]2O
InChIInChI=1S/C20H32N5O7P/c1-5-19(6-2,32-33(29,30)20(28,7-3)8-4)10-14-12(26)13(27)18(31-14)25-16(10)24-11-15(21)22-9-23-17(11)25/h9-10,12-14,18,26-28H,5-8H2,1-4H3,(H,29,30)(H2,21,22,23)/t10-,12+,13-,14?,18?/m1/s1
InChIKeyNWTQHHNZCIVJKD-PBWKEARKSA-N
XLogP1.39
TPSA186.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid with MolForge

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Related Compounds

2-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid
CID 121463086
11-[3-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]pentan-3-yl]-7-methyl-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene-13,14-diol
CID 123376325
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
1-[(4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 163850095
[(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine
CID 50916476
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875021
[(2R,3S,4R,5R)-5-(6-amino-8-butoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10716945
[(2R,3S,4R,5R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 73355991
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46873840
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118

Frequently Asked Questions

What is the IUPAC name of 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?
The IUPAC name of 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid (CID 126658567) is 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid.
What is the SMILES notation for 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?
The canonical SMILES for 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid is CCC(CC)(OP(=O)(O)C(O)(CC)CC)[C@H]1c2nc3c(N)ncnc3n2C2OC1[C@@H](O)[C@H]2O.
What is the InChIKey of 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?
The InChIKey is NWTQHHNZCIVJKD-PBWKEARKSA-N. The full InChI is InChI=1S/C20H32N5O7P/c1-5-19(6-2,32-33(29,30)20(28,7-3)8-4)10-14-12(26)13(27)18(31-14)25-16(10)24-11-15(21)22-9-23-17(11)25/h9-10,12-14,18,26-28H,5-8H2,1-4H3,(H,29,30)(H2,21,22,23)/t10-,12+,13-,14?,18?/m1/s1.
What are the key properties of 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?
3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid has a molecular weight of 485.48 g/mol, XLogP of 1.39, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11S,13S,14R)-7-amino-13,14-dihydroxy-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-11-yl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid is sourced from PubChem (CID 126658567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).