[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate

C23H37N5O10P2 — CID 140909325

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate (PubChem CID 140909325) has the molecular formula C23H37N5O10P2 and a molecular weight of 605.52 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate
• PubChem CID: 140909325
• Molecular Formula: C23H37N5O10P2
• Molecular Weight: 605.52 g/mol
• Exact Mass: 605.20
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate
• SMILES: [C-]#[N+]CCOP(=O)(OCCCC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)(OCCC#N)OCCCC
• InChI: InChI=1S/C23H37N5O10P2/c1-4-6-13-32-39(30,35-16-11-26-3)36-18-20-19(17-22(37-20)28-12-9-21(25)27-23(28)29)38-40(31,33-14-7-5-2)34-15-8-10-24/h9,12,19-20,22H,4-8,11,13-18H2,1-2H3,(H2,25,27,29)/t19-,20+,22+,39?,40?/m0/s1
• InChIKey: WGGRQFQRRWSANP-MEVNEWMYSA-N
• XLogP: 4.23
• TPSA: 187.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.52
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate (CID 140909325) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate is [C-]#[N+]CCOP(=O)(OCCCC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)(OCCC#N)OCCCC.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate?

The InChIKey is WGGRQFQRRWSANP-MEVNEWMYSA-N. The full InChI is InChI=1S/C23H37N5O10P2/c1-4-6-13-32-39(30,35-16-11-26-3)36-18-20-19(17-22(37-20)28-12-9-21(25)27-23(28)29)38-40(31,33-14-7-5-2)34-15-8-10-24/h9,12,19-20,22H,4-8,11,13-18H2,1-2H3,(H2,25,27,29)/t19-,20+,22+,39?,40?/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate has a molecular weight of 605.52 g/mol, XLogP of 4.23, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate is sourced from PubChem (CID 140909325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).