(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C13H17ClFN5O3 — CID 166028169

IUPAC(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCNc1nc(Cl)nc2c1ncn2[C@@H]1OC(CO)C(O)[C@@H]1F
InChIInChI=1S/C13H17ClFN5O3/c1-2-3-16-10-8-11(19-13(14)18-10)20(5-17-8)12-7(15)9(22)6(4-21)23-12/h5-7,9,12,21-22H,2-4H2,1H3,(H,16,18,19)/t6?,7-,9?,12+/m0/s1
InChIKeyYKQLNPKDDDVHEF-LLCSAQATSA-N
MW345.76 g/mol
LogP0.89
Rot. Bonds5

About (4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 166028169) has the molecular formula C13H17ClFN5O3 and a molecular weight of 345.76 g/mol. Its IUPAC name is (4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID166028169
Molecular FormulaC13H17ClFN5O3
Molecular Weight345.76 g/mol
Exact Mass345.10
IUPAC Name(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCNc1nc(Cl)nc2c1ncn2[C@@H]1OC(CO)C(O)[C@@H]1F
InChIInChI=1S/C13H17ClFN5O3/c1-2-3-16-10-8-11(19-13(14)18-10)20(5-17-8)12-7(15)9(22)6(4-21)23-12/h5-7,9,12,21-22H,2-4H2,1H3,(H,16,18,19)/t6?,7-,9?,12+/m0/s1
InChIKeyYKQLNPKDDDVHEF-LLCSAQATSA-N
XLogP0.89
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175232976
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876589
(3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol
CID 165429018
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10042975
(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
N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide
CID 87794572
(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175233007
[(1R)-1-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 134326810
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 166028169) is (4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is CCCNc1nc(Cl)nc2c1ncn2[C@@H]1OC(CO)C(O)[C@@H]1F.
What is the InChIKey of (4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is YKQLNPKDDDVHEF-LLCSAQATSA-N. The full InChI is InChI=1S/C13H17ClFN5O3/c1-2-3-16-10-8-11(19-13(14)18-10)20(5-17-8)12-7(15)9(22)6(4-21)23-12/h5-7,9,12,21-22H,2-4H2,1H3,(H,16,18,19)/t6?,7-,9?,12+/m0/s1.
What are the key properties of (4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 345.76 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 166028169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).