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

C18H21N7O5 — CID 11742562

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C18H21N7O5/c1-29-10-4-2-9(3-5-10)6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(28)13(27)11(7-26)30-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H3,19,22,23,24)/b21-6+/t11-,13-,14-,17-/m1/s1
InChIKeyUKEASMXMANFUQZ-DXALFEDPSA-N
MW415.41 g/mol
LogP-0.53
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11742562) has the molecular formula C18H21N7O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methoxyphenyl)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-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11742562
Molecular FormulaC18H21N7O5
Molecular Weight415.41 g/mol
Exact Mass415.16
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C18H21N7O5/c1-29-10-4-2-9(3-5-10)6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(28)13(27)11(7-26)30-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H3,19,22,23,24)/b21-6+/t11-,13-,14-,17-/m1/s1
InChIKeyUKEASMXMANFUQZ-DXALFEDPSA-N
XLogP-0.53
TPSA173.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methoxyphenyl)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-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11742562) is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(/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-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UKEASMXMANFUQZ-DXALFEDPSA-N. The full InChI is InChI=1S/C18H21N7O5/c1-29-10-4-2-9(3-5-10)6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(28)13(27)11(7-26)30-17/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-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 415.41 g/mol, XLogP of -0.53, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11742562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).