[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate

C17H16N10O6 — CID 135567283

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate
SMILESNc1nc2ncc(C(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1
InChIInChI=1S/C17H16N10O6/c18-11-7-13(22-3-21-11)27(4-23-7)15-10(29)9(28)6(33-15)2-32-16(31)5-1-20-12-8(24-5)14(30)26-17(19)25-12/h1,3-4,6,9-10,15,28-29H,2H2,(H2,18,21,22)(H3,19,20,25,26,30)/t6-,9-,10-,15-/m1/s1
InChIKeyINIBCQZJBGQGDM-NCEGKOTBSA-N
MW456.38 g/mol
LogP-2.51
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate (PubChem CID 135567283) has the molecular formula C17H16N10O6 and a molecular weight of 456.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate
PubChem CID135567283
Molecular FormulaC17H16N10O6
Molecular Weight456.38 g/mol
Exact Mass456.13
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate
SMILESNc1nc2ncc(C(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1
InChIInChI=1S/C17H16N10O6/c18-11-7-13(22-3-21-11)27(4-23-7)15-10(29)9(28)6(33-15)2-32-16(31)5-1-20-12-8(24-5)14(30)26-17(19)25-12/h1,3-4,6,9-10,15,28-29H,2H2,(H2,18,21,22)(H3,19,20,25,26,30)/t6-,9-,10-,15-/m1/s1
InChIKeyINIBCQZJBGQGDM-NCEGKOTBSA-N
XLogP-2.51
TPSA243.16 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135531352
[(2-amino-4-oxo-3H-pteridin-6-yl)methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135431076
2-amino-N-[2-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]ethyl]-4-oxo-3H-pteridine-6-carboxamide
CID 162647050
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154585556
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);bis(9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one)
CID 173295740
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-N-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 137143900
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-aminocarbamate
CID 10734828
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate (CID 135567283) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate is Nc1nc2ncc(C(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate?
The InChIKey is INIBCQZJBGQGDM-NCEGKOTBSA-N. The full InChI is InChI=1S/C17H16N10O6/c18-11-7-13(22-3-21-11)27(4-23-7)15-10(29)9(28)6(33-15)2-32-16(31)5-1-20-12-8(24-5)14(30)26-17(19)25-12/h1,3-4,6,9-10,15,28-29H,2H2,(H2,18,21,22)(H3,19,20,25,26,30)/t6-,9-,10-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate has a molecular weight of 456.38 g/mol, XLogP of -2.51, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-4-oxo-3H-pteridine-6-carboxylate is sourced from PubChem (CID 135567283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).