1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione

C17H19N7O8 — CID 10072391

IUPAC1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione
SMILESNc1nc2c(c(=O)n1N)n(Cc1ccc([N+](=O)[O-])cc1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N7O8/c18-16-20-13-10(14(28)23(16)19)21(5-7-1-3-8(4-2-7)24(30)31)17(29)22(13)15-12(27)11(26)9(6-25)32-15/h1-4,9,11-12,15,25-27H,5-6,19H2,(H2,18,20)/t9-,11-,12-,15-/m1/s1
InChIKeyDSBHPXLCXHUZHN-SDBHATRESA-N
MW449.38 g/mol
LogP-2.78
Rot. Bonds5

About 1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione

1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione (PubChem CID 10072391) has the molecular formula C17H19N7O8 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione.

Molecular Properties

Compound Name1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione
PubChem CID10072391
Molecular FormulaC17H19N7O8
Molecular Weight449.38 g/mol
Exact Mass449.13
IUPAC Name1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione
SMILESNc1nc2c(c(=O)n1N)n(Cc1ccc([N+](=O)[O-])cc1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N7O8/c18-16-20-13-10(14(28)23(16)19)21(5-7-1-3-8(4-2-7)24(30)31)17(29)22(13)15-12(27)11(26)9(6-25)32-15/h1-4,9,11-12,15,25-27H,5-6,19H2,(H2,18,20)/t9-,11-,12-,15-/m1/s1
InChIKeyDSBHPXLCXHUZHN-SDBHATRESA-N
XLogP-2.78
TPSA226.92 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 5-2.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione?
The IUPAC name of 1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione (CID 10072391) is 1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione.
What is the SMILES notation for 1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione?
The canonical SMILES for 1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione is Nc1nc2c(c(=O)n1N)n(Cc1ccc([N+](=O)[O-])cc1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione?
The InChIKey is DSBHPXLCXHUZHN-SDBHATRESA-N. The full InChI is InChI=1S/C17H19N7O8/c18-16-20-13-10(14(28)23(16)19)21(5-7-1-3-8(4-2-7)24(30)31)17(29)22(13)15-12(27)11(26)9(6-25)32-15/h1-4,9,11-12,15,25-27H,5-6,19H2,(H2,18,20)/t9-,11-,12-,15-/m1/s1.
What are the key properties of 1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione?
1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione has a molecular weight of 449.38 g/mol, XLogP of -2.78, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione is sourced from PubChem (CID 10072391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).