(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol

C21H23ClFN5O3S — CID 42625766

IUPAC(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C21H23ClFN5O3S/c22-21-26-18(25-11-5-1-2-6-11)15-19(27-21)28(10-24-15)20-17(30)16(29)13(31-20)9-32-14-8-4-3-7-12(14)23/h3-4,7-8,10-11,13,16-17,20,29-30H,1-2,5-6,9H2,(H,25,26,27)/t13-,16-,17-,20-/m1/s1
InChIKeyXRENBVUKDQUOEX-AEVYOOLXSA-N
MW479.97 g/mol
LogP3.38
Rot. Bonds6

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

(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol (PubChem CID 42625766) has the molecular formula C21H23ClFN5O3S and a molecular weight of 479.97 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
PubChem CID42625766
Molecular FormulaC21H23ClFN5O3S
Molecular Weight479.97 g/mol
Exact Mass479.12
IUPAC Name(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C21H23ClFN5O3S/c22-21-26-18(25-11-5-1-2-6-11)15-19(27-21)28(10-24-15)20-17(30)16(29)13(31-20)9-32-14-8-4-3-7-12(14)23/h3-4,7-8,10-11,13,16-17,20,29-30H,1-2,5-6,9H2,(H,25,26,27)/t13-,16-,17-,20-/m1/s1
InChIKeyXRENBVUKDQUOEX-AEVYOOLXSA-N
XLogP3.38
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol (CID 42625766) is (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21.
What is the InChIKey of (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
The InChIKey is XRENBVUKDQUOEX-AEVYOOLXSA-N. The full InChI is InChI=1S/C21H23ClFN5O3S/c22-21-26-18(25-11-5-1-2-6-11)15-19(27-21)28(10-24-15)20-17(30)16(29)13(31-20)9-32-14-8-4-3-7-12(14)23/h3-4,7-8,10-11,13,16-17,20,29-30H,1-2,5-6,9H2,(H,25,26,27)/t13-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol has a molecular weight of 479.97 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 42625766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).