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

C20H25N7O7 — CID 167179886

IUPAC2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(/C=N/Nc2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)cc(OC)c1OC
InChIInChI=1S/C20H25N7O7/c1-31-10-4-9(5-11(32-2)16(10)33-3)6-23-26-20-24-17(21)13-18(25-20)27(8-22-13)19-15(30)14(29)12(7-28)34-19/h4-6,8,12,14-15,19,28-30H,7H2,1-3H3,(H3,21,24,25,26)/b23-6+
InChIKeyANMDUUXPKPBIQC-TXNBCWFRSA-N
MW475.46 g/mol
LogP-0.51
Rot. Bonds8

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

2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 167179886) has the molecular formula C20H25N7O7 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID167179886
Molecular FormulaC20H25N7O7
Molecular Weight475.46 g/mol
Exact Mass475.18
IUPAC Name2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(/C=N/Nc2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)cc(OC)c1OC
InChIInChI=1S/C20H25N7O7/c1-31-10-4-9(5-11(32-2)16(10)33-3)6-23-26-20-24-17(21)13-18(25-20)27(8-22-13)19-15(30)14(29)12(7-28)34-19/h4-6,8,12,14-15,19,28-30H,7H2,1-3H3,(H3,21,24,25,26)/b23-6+
InChIKeyANMDUUXPKPBIQC-TXNBCWFRSA-N
XLogP-0.51
TPSA191.62 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 175369753
(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
(2R,3R,4S,5R)-2-[6-amino-2-(2-benzylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850470
(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-[(4-bromophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828983
(2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828825
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
(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876626
(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,3R,4S,5R)-2-[6-amino-2-[2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828974
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-pentylidenehydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11726345
(2R,3R,4S,5R)-2-[6-amino-2-(2-hexylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850625

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 167179886) is 2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc(/C=N/Nc2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)cc(OC)c1OC.
What is the InChIKey of 2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ANMDUUXPKPBIQC-TXNBCWFRSA-N. The full InChI is InChI=1S/C20H25N7O7/c1-31-10-4-9(5-11(32-2)16(10)33-3)6-23-26-20-24-17(21)13-18(25-20)27(8-22-13)19-15(30)14(29)12(7-28)34-19/h4-6,8,12,14-15,19,28-30H,7H2,1-3H3,(H3,21,24,25,26)/b23-6+.
What are the key properties of 2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 475.46 g/mol, XLogP of -0.51, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 167179886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).