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

C10H11ClN6O3S2 — CID 137241807

IUPAC1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea
SMILESO=c1[nH]c(NC(=S)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)nc2nc[nH]c12
InChIInChI=1S/C10H11ClN6O3S2/c11-4-1-22(19,20)2-5(4)14-10(21)17-9-15-7-6(8(18)16-9)12-3-13-7/h3-5H,1-2H2,(H4,12,13,14,15,16,17,18,21)/t4-,5-/m1/s1
InChIKeyINPHJLMPJYOLSR-RFZPGFLSSA-N
MW362.82 g/mol
LogP-0.66
Rot. Bonds2

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

1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea (PubChem CID 137241807) has the molecular formula C10H11ClN6O3S2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea
PubChem CID137241807
Molecular FormulaC10H11ClN6O3S2
Molecular Weight362.82 g/mol
Exact Mass362.00
IUPAC Name1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea
SMILESO=c1[nH]c(NC(=S)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)nc2nc[nH]c12
InChIInChI=1S/C10H11ClN6O3S2/c11-4-1-22(19,20)2-5(4)14-10(21)17-9-15-7-6(8(18)16-9)12-3-13-7/h3-5H,1-2H2,(H4,12,13,14,15,16,17,18,21)/t4-,5-/m1/s1
InChIKeyINPHJLMPJYOLSR-RFZPGFLSSA-N
XLogP-0.66
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea
CID 137241828
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728
N-(6-oxo-1,7-dihydropurin-2-yl)butanamide
CID 135411165
2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one
CID 137199465
N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenylacetamide
CID 135734285
2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811
sodium 6-oxo-1,7-dihydropurine-2-thiolate
CID 135547004
2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one
CID 135410329
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea
CID 43853153
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
CID 3262753
2-chloro-1,7-dihydropurin-6-one
CID 135421792

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea?
The IUPAC name of 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea (CID 137241807) is 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea.
What is the SMILES notation for 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea?
The canonical SMILES for 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea is O=c1[nH]c(NC(=S)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)nc2nc[nH]c12.
What is the InChIKey of 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea?
The InChIKey is INPHJLMPJYOLSR-RFZPGFLSSA-N. The full InChI is InChI=1S/C10H11ClN6O3S2/c11-4-1-22(19,20)2-5(4)14-10(21)17-9-15-7-6(8(18)16-9)12-3-13-7/h3-5H,1-2H2,(H4,12,13,14,15,16,17,18,21)/t4-,5-/m1/s1.
What are the key properties of 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea?
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea has a molecular weight of 362.82 g/mol, XLogP of -0.66, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea is sourced from PubChem (CID 137241807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).