2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

C26H35N6O13P — CID 162122824

IUPAC2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
SMILESCO[C@H]1C(O)[C@@H](CO)O[C@H]1C1=CCc2c1nc(N)[nH]c2=O.CO[C@H]1C(O)[C@@H](OOP(O)CO)O[C@H]1C1=CCc2c1nc(N)[nH]c2=O
InChIInChI=1S/C13H18N3O8P.C13H17N3O5/c1-21-10-8(18)12(23-24-25(20)4-17)22-9(10)5-2-3-6-7(5)15-13(14)16-11(6)19;1-20-11-9(18)7(4-17)21-10(11)5-2-3-6-8(5)15-13(14)16-12(6)19/h2,8-10,12,17-18,20H,3-4H2,1H3,(H3,14,15,16,19);2,7,9-11,17-18H,3-4H2,1H3,(H3,14,15,16,19)/t8?,9-,10-,12+,25?;7-,9?,10+,11+/m01/s1
InChIKeyZHQDUCYWIRPFBK-BSRWMVDPSA-N
MW670.57 g/mol
LogP-2.98
Rot. Bonds9

About 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (PubChem CID 162122824) has the molecular formula C26H35N6O13P and a molecular weight of 670.57 g/mol. Its IUPAC name is 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.

Molecular Properties

Compound Name2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
PubChem CID162122824
Molecular FormulaC26H35N6O13P
Molecular Weight670.57 g/mol
Exact Mass670.20
IUPAC Name2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
SMILESCO[C@H]1C(O)[C@@H](CO)O[C@H]1C1=CCc2c1nc(N)[nH]c2=O.CO[C@H]1C(O)[C@@H](OOP(O)CO)O[C@H]1C1=CCc2c1nc(N)[nH]c2=O
InChIInChI=1S/C13H18N3O8P.C13H17N3O5/c1-21-10-8(18)12(23-24-25(20)4-17)22-9(10)5-2-3-6-7(5)15-13(14)16-11(6)19;1-20-11-9(18)7(4-17)21-10(11)5-2-3-6-8(5)15-13(14)16-12(6)19/h2,8-10,12,17-18,20H,3-4H2,1H3,(H3,14,15,16,19);2,7,9-11,17-18H,3-4H2,1H3,(H3,14,15,16,19)/t8?,9-,10-,12+,25?;7-,9?,10+,11+/m01/s1
InChIKeyZHQDUCYWIRPFBK-BSRWMVDPSA-N
XLogP-2.98
TPSA300.07 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.57
LogP ≤ 5-2.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?
The IUPAC name of 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (CID 162122824) is 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.
What is the SMILES notation for 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?
The canonical SMILES for 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is CO[C@H]1C(O)[C@@H](CO)O[C@H]1C1=CCc2c1nc(N)[nH]c2=O.CO[C@H]1C(O)[C@@H](OOP(O)CO)O[C@H]1C1=CCc2c1nc(N)[nH]c2=O.
What is the InChIKey of 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?
The InChIKey is ZHQDUCYWIRPFBK-BSRWMVDPSA-N. The full InChI is InChI=1S/C13H18N3O8P.C13H17N3O5/c1-21-10-8(18)12(23-24-25(20)4-17)22-9(10)5-2-3-6-7(5)15-13(14)16-11(6)19;1-20-11-9(18)7(4-17)21-10(11)5-2-3-6-8(5)15-13(14)16-12(6)19/h2,8-10,12,17-18,20H,3-4H2,1H3,(H3,14,15,16,19);2,7,9-11,17-18H,3-4H2,1H3,(H3,14,15,16,19)/t8?,9-,10-,12+,25?;7-,9?,10+,11+/m01/s1.
What are the key properties of 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?
2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid has a molecular weight of 670.57 g/mol, XLogP of -2.98, 9 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one;[(2R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydrocyclopenta[d]pyrimidin-7-yl)-3-hydroxy-4-methoxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is sourced from PubChem (CID 162122824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).