N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

C15H17N7O7 — CID 100979488

IUPACN-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NC1=NC(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H17N7O7/c23-3-7-6(24)1-8(29-7)22-4-17-9-10(22)18-14(20-13(9)27)19-11(25)5-2-16-15(28)21-12(5)26/h2,4,6-8,13,23-24,27H,1,3H2,(H2,16,21,26,28)(H2,18,19,20,25)/t6-,7+,8+,13?/m0/s1
InChIKeyRBCXIWAWNZDSAU-WQSJPYMUSA-N
MW407.34 g/mol
LogP-2.90
Rot. Bonds3

About N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 100979488) has the molecular formula C15H17N7O7 and a molecular weight of 407.34 g/mol. Its IUPAC name is N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID100979488
Molecular FormulaC15H17N7O7
Molecular Weight407.34 g/mol
Exact Mass407.12
IUPAC NameN-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NC1=NC(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H17N7O7/c23-3-7-6(24)1-8(29-7)22-4-17-9-10(22)18-14(20-13(9)27)19-11(25)5-2-16-15(28)21-12(5)26/h2,4,6-8,13,23-24,27H,1,3H2,(H2,16,21,26,28)(H2,18,19,20,25)/t6-,7+,8+,13?/m0/s1
InChIKeyRBCXIWAWNZDSAU-WQSJPYMUSA-N
XLogP-2.90
TPSA206.95 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500407.34
LogP ≤ 5-2.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide with MolForge

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate
CID 100979489
9-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 57169553
7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135692532
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
5-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbohydrazide
CID 10563073
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide
CID 139660972
6-amino-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-imidazo[4,5-c]pyridin-4-one
CID 11967941
2,6-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol
CID 140514792
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
CID 135513860
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483

Frequently Asked Questions

What is the IUPAC name of N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 100979488) is N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(NC1=NC(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is RBCXIWAWNZDSAU-WQSJPYMUSA-N. The full InChI is InChI=1S/C15H17N7O7/c23-3-7-6(24)1-8(29-7)22-4-17-9-10(22)18-14(20-13(9)27)19-11(25)5-2-16-15(28)21-12(5)26/h2,4,6-8,13,23-24,27H,1,3H2,(H2,16,21,26,28)(H2,18,19,20,25)/t6-,7+,8+,13?/m0/s1.
What are the key properties of N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 407.34 g/mol, XLogP of -2.90, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 100979488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).