4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide

C12H16N6O4S — CID 46873923

IUPAC4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESNC(=S)c1c(N)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H16N6O4S/c13-8-4-5(10(15)23)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)22-12/h2-3,6-7,12,19-21H,1,14H2,(H2,15,23)(H2,13,16,17)/t3-,6-,7-,12?/m1/s1
InChIKeyHPCAEYRDTFITHI-DAAUIMFDSA-N
MW340.37 g/mol
LogP-2.16
Rot. Bonds3

About 4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide

4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 46873923) has the molecular formula C12H16N6O4S and a molecular weight of 340.37 g/mol. Its IUPAC name is 4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID46873923
Molecular FormulaC12H16N6O4S
Molecular Weight340.37 g/mol
Exact Mass340.10
IUPAC Name4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESNC(=S)c1c(N)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H16N6O4S/c13-8-4-5(10(15)23)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)22-12/h2-3,6-7,12,19-21H,1,14H2,(H2,15,23)(H2,13,16,17)/t3-,6-,7-,12?/m1/s1
InChIKeyHPCAEYRDTFITHI-DAAUIMFDSA-N
XLogP-2.16
TPSA178.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.37
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 46873923) is 4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide is NC(=S)c1c(N)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of 4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is HPCAEYRDTFITHI-DAAUIMFDSA-N. The full InChI is InChI=1S/C12H16N6O4S/c13-8-4-5(10(15)23)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)22-12/h2-3,6-7,12,19-21H,1,14H2,(H2,15,23)(H2,13,16,17)/t3-,6-,7-,12?/m1/s1.
What are the key properties of 4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 340.37 g/mol, XLogP of -2.16, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 46873923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).