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

C19H19ClF2N5O6P — CID 175342012

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

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 175342012) has the molecular formula C19H19ClF2N5O6P and a molecular weight of 517.81 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
• PubChem CID: 175342012
• Molecular Formula: C19H19ClF2N5O6P
• Molecular Weight: 517.81 g/mol
• Exact Mass: 517.07
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP2OCCC(c3cc(F)c(F)cc3Cl)O2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H19ClF2N5O6P/c20-9-4-11(22)10(21)3-8(9)12-1-2-30-34(33-12)31-5-13-15(28)16(29)19(32-13)27-7-26-14-17(23)24-6-25-18(14)27/h3-4,6-7,12-13,15-16,19,28-29H,1-2,5H2,(H2,23,24,25)/t12?,13-,15-,16-,19-,34?/m1/s1
• InChIKey: MMAGEYVOXXTESQ-YQHYMBIOSA-N
• XLogP: 2.38
• TPSA: 147.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.81
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol (CID 175342012) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2-chloro-4,5-difluorophenyl)-1,3,2-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-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP2OCCC(c3cc(F)c(F)cc3Cl)O2)[C@@H](O)[C@H]1O.

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

The InChIKey is MMAGEYVOXXTESQ-YQHYMBIOSA-N. The full InChI is InChI=1S/C19H19ClF2N5O6P/c20-9-4-11(22)10(21)3-8(9)12-1-2-30-34(33-12)31-5-13-15(28)16(29)19(32-13)27-7-26-14-17(23)24-6-25-18(14)27/h3-4,6-7,12-13,15-16,19,28-29H,1-2,5H2,(H2,23,24,25)/t12?,13-,15-,16-,19-,34?/m1/s1.

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

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 517.81 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2-chloro-4,5-difluorophenyl)-1,3,2-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 175342012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).