(4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

C17H16N6O8 — CID 153400873

IUPAC(4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESNc1ncnc2c1ncn2[C@]1(C(=O)Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16N6O8/c18-14-11-15(20-6-19-14)22(7-21-11)17(13(26)12(25)10(5-24)31-17)16(27)30-9-3-1-8(2-4-9)23(28)29/h1-4,6-7,10,12-13,24-26H,5H2,(H2,18,19,20)/t10-,12-,13-,17+/m1/s1
InChIKeyYZGBULWFDDABII-MDCUPZMDSA-N
MW432.35 g/mol
LogP-1.31
Rot. Bonds5

About (4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

(4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (PubChem CID 153400873) has the molecular formula C17H16N6O8 and a molecular weight of 432.35 g/mol. Its IUPAC name is (4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
PubChem CID153400873
Molecular FormulaC17H16N6O8
Molecular Weight432.35 g/mol
Exact Mass432.10
IUPAC Name(4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESNc1ncnc2c1ncn2[C@]1(C(=O)Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16N6O8/c18-14-11-15(20-6-19-14)22(7-21-11)17(13(26)12(25)10(5-24)31-17)16(27)30-9-3-1-8(2-4-9)23(28)29/h1-4,6-7,10,12-13,24-26H,5H2,(H2,18,19,20)/t10-,12-,13-,17+/m1/s1
InChIKeyYZGBULWFDDABII-MDCUPZMDSA-N
XLogP-1.31
TPSA208.98 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4R,5R)-2-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxane-3,4,5-triol
CID 139896147
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,3R,4S,5R)-2-(1-adamantyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 68586747
ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142636813
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The IUPAC name of (4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (CID 153400873) is (4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is Nc1ncnc2c1ncn2[C@]1(C(=O)Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The InChIKey is YZGBULWFDDABII-MDCUPZMDSA-N. The full InChI is InChI=1S/C17H16N6O8/c18-14-11-15(20-6-19-14)22(7-21-11)17(13(26)12(25)10(5-24)31-17)16(27)30-9-3-1-8(2-4-9)23(28)29/h1-4,6-7,10,12-13,24-26H,5H2,(H2,18,19,20)/t10-,12-,13-,17+/m1/s1.
What are the key properties of (4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
(4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate has a molecular weight of 432.35 g/mol, XLogP of -1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 153400873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).