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

C31H31N7O6 — CID 155535230

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H31N7O6/c32-28-25-29(38(18-33-25)30-27(41)26(40)24(15-39)44-30)36-31(35-28)37-34-14-21-11-12-22(42-16-19-7-3-1-4-8-19)23(13-21)43-17-20-9-5-2-6-10-20/h1-14,18,24,26-27,30,39-41H,15-17H2,(H3,32,35,36,37)/b34-14+/t24-,26-,27-,30-/m1/s1
InChIKeyDHSFMYUYIXNXST-QTMKEUKHSA-N
MW597.63 g/mol
LogP2.62
Rot. Bonds11

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

(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 155535230) has the molecular formula C31H31N7O6 and a molecular weight of 597.63 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]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-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID155535230
Molecular FormulaC31H31N7O6
Molecular Weight597.63 g/mol
Exact Mass597.23
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H31N7O6/c32-28-25-29(38(18-33-25)30-27(41)26(40)24(15-39)44-30)36-31(35-28)37-34-14-21-11-12-22(42-16-19-7-3-1-4-8-19)23(13-21)43-17-20-9-5-2-6-10-20/h1-14,18,24,26-27,30,39-41H,15-17H2,(H3,32,35,36,37)/b34-14+/t24-,26-,27-,30-/m1/s1
InChIKeyDHSFMYUYIXNXST-QTMKEUKHSA-N
XLogP2.62
TPSA182.39 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]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-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 155535230) is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]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-[[3,4-bis(phenylmethoxy)phenyl]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-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(N/N=C/c2ccc(OCc3ccccc3)c(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-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DHSFMYUYIXNXST-QTMKEUKHSA-N. The full InChI is InChI=1S/C31H31N7O6/c32-28-25-29(38(18-33-25)30-27(41)26(40)24(15-39)44-30)36-31(35-28)37-34-14-21-11-12-22(42-16-19-7-3-1-4-8-19)23(13-21)43-17-20-9-5-2-6-10-20/h1-14,18,24,26-27,30,39-41H,15-17H2,(H3,32,35,36,37)/b34-14+/t24-,26-,27-,30-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 597.63 g/mol, XLogP of 2.62, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155535230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).