(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H18N6O6 — CID 73054661

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(/C=C/c1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18N6O6/c19-16-13-17(21-8-20-16)23(18-15(27)14(26)11(7-25)30-18)12(22-13)6-3-9-1-4-10(5-2-9)24(28)29/h1-6,8,11,14-15,18,25-27H,7H2,(H2,19,20,21)/b6-3+/t11-,14-,15-,18-/m1/s1
InChIKeyDIZGKNWJRUZALU-HENVRFAISA-N
MW414.38 g/mol
LogP0.10
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 73054661) has the molecular formula C18H18N6O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID73054661
Molecular FormulaC18H18N6O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(/C=C/c1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18N6O6/c19-16-13-17(21-8-20-16)23(18-15(27)14(26)11(7-25)30-18)12(22-13)6-3-9-1-4-10(5-2-9)24(28)29/h1-6,8,11,14-15,18,25-27H,7H2,(H2,19,20,21)/b6-3+/t11-,14-,15-,18-/m1/s1
InChIKeyDIZGKNWJRUZALU-HENVRFAISA-N
XLogP0.10
TPSA182.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
5-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 175096849
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102178265
(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 73054942
(3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46873903
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 3581881
(2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 136783647
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 51443521
(2R,3R,4S,5S)-2-[6-amino-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163072364
[4-[[2-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
CID 163167190

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 73054661) is (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(/C=C/c1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DIZGKNWJRUZALU-HENVRFAISA-N. The full InChI is InChI=1S/C18H18N6O6/c19-16-13-17(21-8-20-16)23(18-15(27)14(26)11(7-25)30-18)12(22-13)6-3-9-1-4-10(5-2-9)24(28)29/h1-6,8,11,14-15,18,25-27H,7H2,(H2,19,20,21)/b6-3+/t11-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 414.38 g/mol, XLogP of 0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 73054661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).