(2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol

C16H16ClN5O5 — CID 121230672

IUPAC(2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](On2cnc3c(Cl)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H16ClN5O5/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)27-15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H,19,20,21)/t9-,11-,12-,15+/m1/s1
InChIKeyCDCNHNQQQFODLQ-CGEWXTDFSA-N
MW393.79 g/mol
LogP0.09
Rot. Bonds5

About (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 121230672) has the molecular formula C16H16ClN5O5 and a molecular weight of 393.79 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID121230672
Molecular FormulaC16H16ClN5O5
Molecular Weight393.79 g/mol
Exact Mass393.08
IUPAC Name(2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](On2cnc3c(Cl)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H16ClN5O5/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)27-15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H,19,20,21)/t9-,11-,12-,15+/m1/s1
InChIKeyCDCNHNQQQFODLQ-CGEWXTDFSA-N
XLogP0.09
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 102067546
(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
2-(2-anilino-6-chloropurin-9-yl)acetic acid
CID 19036012
2-(2-amino-6-aminooxypurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 143758641
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11554435
(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874163
(2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 71461606
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol (CID 121230672) is (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](On2cnc3c(Cl)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is CDCNHNQQQFODLQ-CGEWXTDFSA-N. The full InChI is InChI=1S/C16H16ClN5O5/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)27-15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H,19,20,21)/t9-,11-,12-,15+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 393.79 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 121230672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).