2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C18H30N5O6P — CID 135678039

About 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135678039) has the molecular formula C18H30N5O6P and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 135678039
• Molecular Formula: C18H30N5O6P
• Molecular Weight: 443.44 g/mol
• Exact Mass: 443.19
• IUPAC Name: 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CCOP(=O)(CCOC1CN(Cc2c[nH]c3c(=O)[nH]c(N)nc23)CC1CO)OCC
• InChI: InChI=1S/C18H30N5O6P/c1-3-28-30(26,29-4-2)6-5-27-14-10-23(9-13(14)11-24)8-12-7-20-16-15(12)21-18(19)22-17(16)25/h7,13-14,20,24H,3-6,8-11H2,1-2H3,(H3,19,21,22,25)
• InChIKey: UUXALERBQXCYAL-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 155.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.44
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135678039) is 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CCOP(=O)(CCOC1CN(Cc2c[nH]c3c(=O)[nH]c(N)nc23)CC1CO)OCC.

What is the InChIKey of 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is UUXALERBQXCYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O6P/c1-3-28-30(26,29-4-2)6-5-27-14-10-23(9-13(14)11-24)8-12-7-20-16-15(12)21-18(19)22-17(16)25/h7,13-14,20,24H,3-6,8-11H2,1-2H3,(H3,19,21,22,25).

What are the key properties of 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?

2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 443.44 g/mol, XLogP of 0.91, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[[3-(2-diethoxyphosphorylethoxy)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135678039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).