(2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H26N6O4 — CID 10499873

IUPAC(2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCNc1ncnc2c1nc(NC1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H26N6O4/c1-2-18-14-11-15(20-8-19-14)23(16-13(26)12(25)10(7-24)27-16)17(22-11)21-9-5-3-4-6-9/h8-10,12-13,16,24-26H,2-7H2,1H3,(H,21,22)(H,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyXRSQQEYDMCWKKR-XNIJJKJLSA-N
MW378.43 g/mol
LogP0.22
Rot. Bonds6

About (2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10499873) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10499873
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name(2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCNc1ncnc2c1nc(NC1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H26N6O4/c1-2-18-14-11-15(20-8-19-14)23(16-13(26)12(25)10(7-24)27-16)17(22-11)21-9-5-3-4-6-9/h8-10,12-13,16,24-26H,2-7H2,1H3,(H,21,22)(H,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKeyXRSQQEYDMCWKKR-XNIJJKJLSA-N
XLogP0.22
TPSA137.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10499873) is (2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCNc1ncnc2c1nc(NC1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XRSQQEYDMCWKKR-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-2-18-14-11-15(20-8-19-14)23(16-13(26)12(25)10(7-24)27-16)17(22-11)21-9-5-3-4-6-9/h8-10,12-13,16,24-26H,2-7H2,1H3,(H,21,22)(H,18,19,20)/t10-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 378.43 g/mol, XLogP of 0.22, 6 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-[8-(cyclopentylamino)-6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10499873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).