2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide

C10H14N6O6S — CID 14503110

IUPAC2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide
SMILESNc1nc(S(N)(=O)=O)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C10H14N6O6S/c11-10-14-7-4(8(15-10)23(12,20)21)13-2-16(7)9-6(19)5(18)3(1-17)22-9/h2-3,5-6,9,17-19H,1H2,(H2,11,14,15)(H2,12,20,21)/t3-,5-,6-,9?/m1/s1
InChIKeyMJTPWFJOPBGTTM-LZGMGDPASA-N
MW346.33 g/mol
LogP-3.33
Rot. Bonds3

About 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide

2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide (PubChem CID 14503110) has the molecular formula C10H14N6O6S and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide.

Molecular Properties

Compound Name2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide
PubChem CID14503110
Molecular FormulaC10H14N6O6S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide
SMILESNc1nc(S(N)(=O)=O)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C10H14N6O6S/c11-10-14-7-4(8(15-10)23(12,20)21)13-2-16(7)9-6(19)5(18)3(1-17)22-9/h2-3,5-6,9,17-19H,1H2,(H2,11,14,15)(H2,12,20,21)/t3-,5-,6-,9?/m1/s1
InChIKeyMJTPWFJOPBGTTM-LZGMGDPASA-N
XLogP-3.33
TPSA199.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.33
LogP ≤ 5-3.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131878226
bis(2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-selenolate);platinum(2+)
CID 11970192
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,3S,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54319225
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-carbothialdehyde
CID 87738248
(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
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
(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
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 4269989

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide?
The IUPAC name of 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide (CID 14503110) is 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide.
What is the SMILES notation for 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide?
The canonical SMILES for 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide is Nc1nc(S(N)(=O)=O)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide?
The InChIKey is MJTPWFJOPBGTTM-LZGMGDPASA-N. The full InChI is InChI=1S/C10H14N6O6S/c11-10-14-7-4(8(15-10)23(12,20)21)13-2-16(7)9-6(19)5(18)3(1-17)22-9/h2-3,5-6,9,17-19H,1H2,(H2,11,14,15)(H2,12,20,21)/t3-,5-,6-,9?/m1/s1.
What are the key properties of 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide?
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide has a molecular weight of 346.33 g/mol, XLogP of -3.33, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide is sourced from PubChem (CID 14503110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).