(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H24N6O4 — CID 10067337

IUPAC(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCNc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H24N6O4/c1-17-16-20-13(19-8-4-2-3-5-8)10-14(21-16)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,2-6H2,1H3,(H2,17,19,20,21)/t9-,11-,12-,15-/m1/s1
InChIKeyWVLKKBAQZWSIGG-SDBHATRESA-N
MW364.41 g/mol
LogP-0.17
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10067337) has the molecular formula C16H24N6O4 and a molecular weight of 364.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10067337
Molecular FormulaC16H24N6O4
Molecular Weight364.41 g/mol
Exact Mass364.19
IUPAC Name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCNc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C16H24N6O4/c1-17-16-20-13(19-8-4-2-3-5-8)10-14(21-16)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,2-6H2,1H3,(H2,17,19,20,21)/t9-,11-,12-,15-/m1/s1
InChIKeyWVLKKBAQZWSIGG-SDBHATRESA-N
XLogP-0.17
TPSA137.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
(2R,3R,4S,5R)-2-[6-[(4-hydroxycyclohexyl)amino]-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54439971
(2R,5R)-2-[2-[(4-tert-butylphenyl)methoxy]-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90768167
(3R,4S,5R)-2-[6-(cyclopentylamino)-2-(3,5-dimethylpyrazol-3-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 68850976

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10067337) is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CNc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WVLKKBAQZWSIGG-SDBHATRESA-N. The full InChI is InChI=1S/C16H24N6O4/c1-17-16-20-13(19-8-4-2-3-5-8)10-14(21-16)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,2-6H2,1H3,(H2,17,19,20,21)/t9-,11-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 364.41 g/mol, XLogP of -0.17, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10067337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).