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

C24H25N7O5 — CID 155529694

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(N/N=C/c2cccc(OCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H25N7O5/c25-21-18-22(31(13-26-18)23-20(34)19(33)17(11-32)36-23)29-24(28-21)30-27-10-15-7-4-8-16(9-15)35-12-14-5-2-1-3-6-14/h1-10,13,17,19-20,23,32-34H,11-12H2,(H3,25,28,29,30)/b27-10+/t17-,19-,20-,23-/m1/s1
InChIKeyPVQRGONOKPAAHU-VJRCLNGSSA-N
MW491.51 g/mol
LogP1.04
Rot. Bonds8

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

(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 155529694) has the molecular formula C24H25N7O5 and a molecular weight of 491.51 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(3-phenylmethoxyphenyl)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-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID155529694
Molecular FormulaC24H25N7O5
Molecular Weight491.51 g/mol
Exact Mass491.19
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(N/N=C/c2cccc(OCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H25N7O5/c25-21-18-22(31(13-26-18)23-20(34)19(33)17(11-32)36-23)29-24(28-21)30-27-10-15-7-4-8-16(9-15)35-12-14-5-2-1-3-6-14/h1-10,13,17,19-20,23,32-34H,11-12H2,(H3,25,28,29,30)/b27-10+/t17-,19-,20-,23-/m1/s1
InChIKeyPVQRGONOKPAAHU-VJRCLNGSSA-N
XLogP1.04
TPSA173.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 51.04
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-[(3-phenylmethoxyphenyl)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-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 155529694) is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(3-phenylmethoxyphenyl)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-[(3-phenylmethoxyphenyl)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-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(N/N=C/c2cccc(OCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PVQRGONOKPAAHU-VJRCLNGSSA-N. The full InChI is InChI=1S/C24H25N7O5/c25-21-18-22(31(13-26-18)23-20(34)19(33)17(11-32)36-23)29-24(28-21)30-27-10-15-7-4-8-16(9-15)35-12-14-5-2-1-3-6-14/h1-10,13,17,19-20,23,32-34H,11-12H2,(H3,25,28,29,30)/b27-10+/t17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 491.51 g/mol, XLogP of 1.04, 8 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-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155529694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).