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

C13H20N6O4 — CID 46876589

IUPAC(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCNc1nc(N)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20N6O4/c1-2-3-15-10-7-11(18-13(14)17-10)19(5-16-7)12-9(22)8(21)6(4-20)23-12/h5-6,8-9,12,20-22H,2-4H2,1H3,(H3,14,15,17,18)/t6-,8-,9-,12?/m1/s1
InChIKeyDJQCWAIKNBULJG-PUXKXDTASA-N
MW324.34 g/mol
LogP-1.16
Rot. Bonds5

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

(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876589) has the molecular formula C13H20N6O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46876589
Molecular FormulaC13H20N6O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCNc1nc(N)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20N6O4/c1-2-3-15-10-7-11(18-13(14)17-10)19(5-16-7)12-9(22)8(21)6(4-20)23-12/h5-6,8-9,12,20-22H,2-4H2,1H3,(H3,14,15,17,18)/t6-,8-,9-,12?/m1/s1
InChIKeyDJQCWAIKNBULJG-PUXKXDTASA-N
XLogP-1.16
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(3S,4R,5S)-2-[2-amino-6-[4-[[2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876447
(2S,3S,4R,5S)-2-[2-amino-6-[5-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10722696
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10669579
(3R,4S,5R)-2-[2-amino-6-[(3-amino-2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875737
(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-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10738426
bis(2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-selenolate);platinum(2+)
CID 11970192
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169
[(2R,3S,5R)-5-[2-amino-6-(propylamino)purin-9-yl]-3-fluorooxolan-2-yl]methanol
CID 67703963

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876589) is (3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCCNc1nc(N)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DJQCWAIKNBULJG-PUXKXDTASA-N. The full InChI is InChI=1S/C13H20N6O4/c1-2-3-15-10-7-11(18-13(14)17-10)19(5-16-7)12-9(22)8(21)6(4-20)23-12/h5-6,8-9,12,20-22H,2-4H2,1H3,(H3,14,15,17,18)/t6-,8-,9-,12?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 324.34 g/mol, XLogP of -1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).