4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one

C14H24N3O4P — CID 160719879

About 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 160719879) has the molecular formula C14H24N3O4P and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
• PubChem CID: 160719879
• Molecular Formula: C14H24N3O4P
• Molecular Weight: 329.34 g/mol
• Exact Mass: 329.15
• IUPAC Name: 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
• SMILES: C=P(C)(C)CC[C@@]1(C)OC(n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C14H24N3O4P/c1-14(6-8-22(2,3)4)11(19)10(18)12(21-14)17-7-5-9(15)16-13(17)20/h5,7,10-12,18-19H,2,6,8H2,1,3-4H3,(H2,15,16,20)/t10-,11+,12?,14-/m1/s1
• InChIKey: ODKXCDZYKVZENH-IIKSMHAQSA-N
• XLogP: -0.07
• TPSA: 110.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.34
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one (CID 160719879) is 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one is C=P(C)(C)CC[C@@]1(C)OC(n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one?

The InChIKey is ODKXCDZYKVZENH-IIKSMHAQSA-N. The full InChI is InChI=1S/C14H24N3O4P/c1-14(6-8-22(2,3)4)11(19)10(18)12(21-14)17-7-5-9(15)16-13(17)20/h5,7,10-12,18-19H,2,6,8H2,1,3-4H3,(H2,15,16,20)/t10-,11+,12?,14-/m1/s1.

What are the key properties of 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 329.34 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 160719879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).