1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea

C10H11ClN6O4S — CID 137241828

IUPAC1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea
SMILESO=C(Nc1nc2nc[nH]c2c(=O)[nH]1)N[C@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C10H11ClN6O4S/c11-4-1-22(20,21)2-5(4)14-10(19)17-9-15-7-6(8(18)16-9)12-3-13-7/h3-5H,1-2H2,(H4,12,13,14,15,16,17,18,19)/t4-,5+/m1/s1
InChIKeyXOGYPATVAWFHNA-UHNVWZDZSA-N
MW346.76 g/mol
LogP-0.83
Rot. Bonds2

About 1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea

1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea (PubChem CID 137241828) has the molecular formula C10H11ClN6O4S and a molecular weight of 346.76 g/mol. Its IUPAC name is 1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea.

Molecular Properties

Compound Name1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea
PubChem CID137241828
Molecular FormulaC10H11ClN6O4S
Molecular Weight346.76 g/mol
Exact Mass346.03
IUPAC Name1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea
SMILESO=C(Nc1nc2nc[nH]c2c(=O)[nH]1)N[C@H]1CS(=O)(=O)C[C@H]1Cl
InChIInChI=1S/C10H11ClN6O4S/c11-4-1-22(20,21)2-5(4)14-10(19)17-9-15-7-6(8(18)16-9)12-3-13-7/h3-5H,1-2H2,(H4,12,13,14,15,16,17,18,19)/t4-,5+/m1/s1
InChIKeyXOGYPATVAWFHNA-UHNVWZDZSA-N
XLogP-0.83
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea?
The IUPAC name of 1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea (CID 137241828) is 1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea.
What is the SMILES notation for 1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea?
The canonical SMILES for 1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea is O=C(Nc1nc2nc[nH]c2c(=O)[nH]1)N[C@H]1CS(=O)(=O)C[C@H]1Cl.
What is the InChIKey of 1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea?
The InChIKey is XOGYPATVAWFHNA-UHNVWZDZSA-N. The full InChI is InChI=1S/C10H11ClN6O4S/c11-4-1-22(20,21)2-5(4)14-10(19)17-9-15-7-6(8(18)16-9)12-3-13-7/h3-5H,1-2H2,(H4,12,13,14,15,16,17,18,19)/t4-,5+/m1/s1.
What are the key properties of 1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea?
1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea has a molecular weight of 346.76 g/mol, XLogP of -0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea is sourced from PubChem (CID 137241828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).