(3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol

C14H23BrN3O2P — CID 90275968

About (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol

(3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol (PubChem CID 90275968) has the molecular formula C14H23BrN3O2P and a molecular weight of 376.24 g/mol. Its IUPAC name is (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol
• PubChem CID: 90275968
• Molecular Formula: C14H23BrN3O2P
• Molecular Weight: 376.24 g/mol
• Exact Mass: 375.07
• IUPAC Name: (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol
• SMILES: C=C1N=C(N)C=CN1[C@@H]1OC(CCP(=C)(C)C)[C@@H](O)[C@H]1Br
• InChI: InChI=1S/C14H23BrN3O2P/c1-9-17-11(16)5-7-18(9)14-12(15)13(19)10(20-14)6-8-21(2,3)4/h5,7,10,12-14,19H,1-2,6,8H2,3-4H3,(H2,16,17)/t10?,12-,13-,14-/m1/s1
• InChIKey: WWNXUTSUNKRYLN-FYFXECOGSA-N
• XLogP: 1.59
• TPSA: 71.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.24
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol?

The IUPAC name of (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol (CID 90275968) is (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol.

What is the SMILES notation for (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol?

The canonical SMILES for (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol is C=C1N=C(N)C=CN1[C@@H]1OC(CCP(=C)(C)C)[C@@H](O)[C@H]1Br.

What is the InChIKey of (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol?

The InChIKey is WWNXUTSUNKRYLN-FYFXECOGSA-N. The full InChI is InChI=1S/C14H23BrN3O2P/c1-9-17-11(16)5-7-18(9)14-12(15)13(19)10(20-14)6-8-21(2,3)4/h5,7,10,12-14,19H,1-2,6,8H2,3-4H3,(H2,16,17)/t10?,12-,13-,14-/m1/s1.

What are the key properties of (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol?

(3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol has a molecular weight of 376.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol is sourced from PubChem (CID 90275968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).