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

C15H22N5O7P — CID 121463086

IUPAC2-[(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
SMILESCC(O)P(=O)(O)OC(C)(C)[C@H]1c2nc3c(N)ncnc3n2C2OC1[C@@H](O)[C@H]2O
InChIInChI=1S/C15H22N5O7P/c1-5(21)28(24,25)27-15(2,3)6-10-8(22)9(23)14(26-10)20-12(6)19-7-11(16)17-4-18-13(7)20/h4-6,8-10,14,21-23H,1-3H3,(H,24,25)(H2,16,17,18)/t5?,6-,8+,9-,10?,14?/m1/s1
InChIKeyQHQNEAVCNLGECU-OXOUWSBYSA-N
MW415.34 g/mol
LogP-0.56
Rot. Bonds4

About 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

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 (PubChem CID 121463086) has the molecular formula C15H22N5O7P and a molecular weight of 415.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID121463086
Molecular FormulaC15H22N5O7P
Molecular Weight415.34 g/mol
Exact Mass415.13
IUPAC Name2-[(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
SMILESCC(O)P(=O)(O)OC(C)(C)[C@H]1c2nc3c(N)ncnc3n2C2OC1[C@@H](O)[C@H]2O
InChIInChI=1S/C15H22N5O7P/c1-5(21)28(24,25)27-15(2,3)6-10-8(22)9(23)14(26-10)20-12(6)19-7-11(16)17-4-18-13(7)20/h4-6,8-10,14,21-23H,1-3H3,(H,24,25)(H2,16,17,18)/t5?,6-,8+,9-,10?,14?/m1/s1
InChIKeyQHQNEAVCNLGECU-OXOUWSBYSA-N
XLogP-0.56
TPSA186.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.34
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
[(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-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
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807
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-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine
CID 50916476
[(2R,3S,4R,5R)-5-(6-amino-8-butoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10716945
(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70037418
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)P(=O)(O)OC(C)(C)[C@H]1c2nc3c(N)ncnc3n2C2OC1[C@@H](O)[C@H]2O.
What is the InChIKey of 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?
The InChIKey is QHQNEAVCNLGECU-OXOUWSBYSA-N. The full InChI is InChI=1S/C15H22N5O7P/c1-5(21)28(24,25)27-15(2,3)6-10-8(22)9(23)14(26-10)20-12(6)19-7-11(16)17-4-18-13(7)20/h4-6,8-10,14,21-23H,1-3H3,(H,24,25)(H2,16,17,18)/t5?,6-,8+,9-,10?,14?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 415.34 g/mol, XLogP of -0.56, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121463086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).