2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione

C15H23N4O3PS — CID 158597722

About 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione

2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione (PubChem CID 158597722) has the molecular formula C15H23N4O3PS and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione.

Molecular Properties

• Compound Name: 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
• PubChem CID: 158597722
• Molecular Formula: C15H23N4O3PS
• Molecular Weight: 370.42 g/mol
• Exact Mass: 370.12
• IUPAC Name: 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
• SMILES: C=P(C)(C)CC[C@H]1OC(n2ccc3c(=S)nc(N)[nH]c32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H23N4O3PS/c1-23(2,3)7-5-9-10(20)11(21)14(22-9)19-6-4-8-12(19)17-15(16)18-13(8)24/h4,6,9-11,14,20-21H,1,5,7H2,2-3H3,(H3,16,17,18,24)/t9-,10-,11-,14?/m1/s1
• InChIKey: JJLQNJRCIQKXCJ-POGOCJABSA-N
• XLogP: 1.39
• TPSA: 109.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.42
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione?

The IUPAC name of 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione (CID 158597722) is 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione.

What is the SMILES notation for 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione?

The canonical SMILES for 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione is C=P(C)(C)CC[C@H]1OC(n2ccc3c(=S)nc(N)[nH]c32)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione?

The InChIKey is JJLQNJRCIQKXCJ-POGOCJABSA-N. The full InChI is InChI=1S/C15H23N4O3PS/c1-23(2,3)7-5-9-10(20)11(21)14(22-9)19-6-4-8-12(19)17-15(16)18-13(8)24/h4,6,9-11,14,20-21H,1,5,7H2,2-3H3,(H3,16,17,18,24)/t9-,10-,11-,14?/m1/s1.

What are the key properties of 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione?

2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione has a molecular weight of 370.42 g/mol, XLogP of 1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 158597722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).