(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol

C19H18ClF3N5O6PS — CID 154637177

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 154637177) has the molecular formula C19H18ClF3N5O6PS and a molecular weight of 567.87 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
• PubChem CID: 154637177
• Molecular Formula: C19H18ClF3N5O6PS
• Molecular Weight: 567.87 g/mol
• Exact Mass: 567.04
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP2(=S)OCCC(c3cc(F)c(F)c(Cl)c3F)O2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H18ClF3N5O6PS/c20-11-12(22)7(3-8(21)13(11)23)9-1-2-31-35(36,34-9)32-4-10-15(29)16(30)19(33-10)28-6-27-14-17(24)25-5-26-18(14)28/h3,5-6,9-10,15-16,19,29-30H,1-2,4H2,(H2,24,25,26)/t9?,10-,15-,16-,19-,35?/m1/s1
• InChIKey: PQPJPUGJKFUNKV-NYDBMGHXSA-N
• XLogP: 2.52
• TPSA: 147.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.87
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol (CID 154637177) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP2(=S)OCCC(c3cc(F)c(F)c(Cl)c3F)O2)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?

The InChIKey is PQPJPUGJKFUNKV-NYDBMGHXSA-N. The full InChI is InChI=1S/C19H18ClF3N5O6PS/c20-11-12(22)7(3-8(21)13(11)23)9-1-2-31-35(36,34-9)32-4-10-15(29)16(30)19(33-10)28-6-27-14-17(24)25-5-26-18(14)28/h3,5-6,9-10,15-16,19,29-30H,1-2,4H2,(H2,24,25,26)/t9?,10-,15-,16-,19-,35?/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 567.87 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 154637177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).