(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H21N7O4 — CID 10318729

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C18H21N7O4/c1-9-2-4-10(5-3-9)6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(28)13(27)11(7-26)29-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H3,19,22,23,24)/b21-6+/t11-,13-,14-,17-/m1/s1
InChIKeyDUVUQYFYWUDDPW-DXALFEDPSA-N
MW399.41 g/mol
LogP-0.23
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10318729) has the molecular formula C18H21N7O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10318729
Molecular FormulaC18H21N7O4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C18H21N7O4/c1-9-2-4-10(5-3-9)6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(28)13(27)11(7-26)29-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H3,19,22,23,24)/b21-6+/t11-,13-,14-,17-/m1/s1
InChIKeyDUVUQYFYWUDDPW-DXALFEDPSA-N
XLogP-0.23
TPSA163.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 19104773
(2R,3R,4S,5R)-2-[6-amino-2-[2-[(4-bromophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828983
(2R,3R,4S,5R)-2-[6-amino-2-(2-benzylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850470
N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide
CID 155551482
(2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 166042320
(2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828825
(2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67829182
(2R,3R,4S,5R)-2-[6-amino-2-[2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828974
2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167179886
2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155430991
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-pentylidenehydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11726345
(3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876729

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10318729) is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Cc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DUVUQYFYWUDDPW-DXALFEDPSA-N. The full InChI is InChI=1S/C18H21N7O4/c1-9-2-4-10(5-3-9)6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(28)13(27)11(7-26)29-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H3,19,22,23,24)/b21-6+/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 399.41 g/mol, XLogP of -0.23, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10318729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).