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

C15H17N7O4S — CID 67829182

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NN=Cc2ccsc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H17N7O4S/c16-12-9-13(20-15(19-12)21-18-3-7-1-2-27-5-7)22(6-17-9)14-11(25)10(24)8(4-23)26-14/h1-3,5-6,8,10-11,14,23-25H,4H2,(H3,16,19,20,21)/t8-,10-,11-,14-/m1/s1
InChIKeyPTFBGMKPBUSRAF-IDTAVKCVSA-N
MW391.41 g/mol
LogP-0.47
Rot. Bonds5

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

(2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67829182) has the molecular formula C15H17N7O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID67829182
Molecular FormulaC15H17N7O4S
Molecular Weight391.41 g/mol
Exact Mass391.11
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NN=Cc2ccsc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H17N7O4S/c16-12-9-13(20-15(19-12)21-18-3-7-1-2-27-5-7)22(6-17-9)14-11(25)10(24)8(4-23)26-14/h1-3,5-6,8,10-11,14,23-25H,4H2,(H3,16,19,20,21)/t8-,10-,11-,14-/m1/s1
InChIKeyPTFBGMKPBUSRAF-IDTAVKCVSA-N
XLogP-0.47
TPSA163.93 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 5-0.47
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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Related Compounds

(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-[(4-bromophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828983
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-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10318729
(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-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828974
(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
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
2-[6-amino-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167179886
(3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876729
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-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67829224

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 67829182) is (2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(NN=Cc2ccsc2)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-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PTFBGMKPBUSRAF-IDTAVKCVSA-N. The full InChI is InChI=1S/C15H17N7O4S/c16-12-9-13(20-15(19-12)21-18-3-7-1-2-27-5-7)22(6-17-9)14-11(25)10(24)8(4-23)26-14/h1-3,5-6,8,10-11,14,23-25H,4H2,(H3,16,19,20,21)/t8-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 391.41 g/mol, XLogP of -0.47, 5 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-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67829182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).