(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H23N7O4 — CID 11978421

IUPAC(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H23N7O4/c26-8-11-13(27)14(28)17(29-11)24-9-19-12-15(21-10-4-1-2-5-10)22-18(23-16(12)24)25-7-3-6-20-25/h3,6-7,9-11,13-14,17,26-28H,1-2,4-5,8H2,(H,21,22,23)/t11-,13-,14-,17-/m1/s1
InChIKeyGCCHNJBHBGZOBQ-LSCFUAHRSA-N
MW401.43 g/mol
LogP-0.02
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11978421) has the molecular formula C18H23N7O4 and a molecular weight of 401.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11978421
Molecular FormulaC18H23N7O4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H23N7O4/c26-8-11-13(27)14(28)17(29-11)24-9-19-12-15(21-10-4-1-2-5-10)22-18(23-16(12)24)25-7-3-6-20-25/h3,6-7,9-11,13-14,17,26-28H,1-2,4-5,8H2,(H,21,22,23)/t11-,13-,14-,17-/m1/s1
InChIKeyGCCHNJBHBGZOBQ-LSCFUAHRSA-N
XLogP-0.02
TPSA143.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11978421) is (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GCCHNJBHBGZOBQ-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H23N7O4/c26-8-11-13(27)14(28)17(29-11)24-9-19-12-15(21-10-4-1-2-5-10)22-18(23-16(12)24)25-7-3-6-20-25/h3,6-7,9-11,13-14,17,26-28H,1-2,4-5,8H2,(H,21,22,23)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 401.43 g/mol, XLogP of -0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11978421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).