2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid

C13H15N7O9 — CID 57162602

IUPAC2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESNC(=O)CC1(O)C(O)[C@H](n2cnc3c(N)nc([N+](=O)[O-])nc32)O[C@@H]1C(O)C(=O)O
InChIInChI=1S/C13H15N7O9/c14-3(21)1-13(26)6(23)10(29-7(13)5(22)11(24)25)19-2-16-4-8(15)17-12(20(27)28)18-9(4)19/h2,5-7,10,22-23,26H,1H2,(H2,14,21)(H,24,25)(H2,15,17,18)/t5?,6?,7-,10-,13?/m1/s1
InChIKeyYFHHCUUIMCZOQV-WSLJQQELSA-N
MW413.30 g/mol
LogP-3.37
Rot. Bonds6

About 2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid

2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 57162602) has the molecular formula C13H15N7O9 and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
PubChem CID57162602
Molecular FormulaC13H15N7O9
Molecular Weight413.30 g/mol
Exact Mass413.09
IUPAC Name2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
SMILESNC(=O)CC1(O)C(O)[C@H](n2cnc3c(N)nc([N+](=O)[O-])nc32)O[C@@H]1C(O)C(=O)O
InChIInChI=1S/C13H15N7O9/c14-3(21)1-13(26)6(23)10(29-7(13)5(22)11(24)25)19-2-16-4-8(15)17-12(20(27)28)18-9(4)19/h2,5-7,10,22-23,26H,1H2,(H2,14,21)(H,24,25)(H2,15,17,18)/t5?,6?,7-,10-,13?/m1/s1
InChIKeyYFHHCUUIMCZOQV-WSLJQQELSA-N
XLogP-3.37
TPSA263.07 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500413.30
LogP ≤ 5-3.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 69027317
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid
CID 146282824
9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one
CID 137159093
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 59789638
1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 67633451
4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
CID 123164013
2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2,2-dihydroxyethyl)propanedioic acid
CID 167283806
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70210216
(2S)-2-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetic acid
CID 97305094
acetic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;nitric acid
CID 69287765
(2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde
CID 141193556
[4-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2-carbonyl]phenyl]-phenylmethanone
CID 91086762

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid (CID 57162602) is 2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid is NC(=O)CC1(O)C(O)[C@H](n2cnc3c(N)nc([N+](=O)[O-])nc32)O[C@@H]1C(O)C(=O)O.
What is the InChIKey of 2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is YFHHCUUIMCZOQV-WSLJQQELSA-N. The full InChI is InChI=1S/C13H15N7O9/c14-3(21)1-13(26)6(23)10(29-7(13)5(22)11(24)25)19-2-16-4-8(15)17-12(20(27)28)18-9(4)19/h2,5-7,10,22-23,26H,1H2,(H2,14,21)(H,24,25)(H2,15,17,18)/t5?,6?,7-,10-,13?/m1/s1.
What are the key properties of 2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid?
2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 413.30 g/mol, XLogP of -3.37, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 57162602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).