2-[1-[(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]oxyethyl-ethoxyphosphinic acid

C16H26N5O6P — CID 136633969

About 2-[1-[(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]oxyethyl-ethoxyphosphinic acid

2-[1-[(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]oxyethyl-ethoxyphosphinic acid (PubChem CID 136633969) has the molecular formula C16H26N5O6P and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-[1-[(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]oxyethyl-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: 2-[1-[(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]oxyethyl-ethoxyphosphinic acid
• PubChem CID: 136633969
• Molecular Formula: C16H26N5O6P
• Molecular Weight: 415.39 g/mol
• Exact Mass: 415.16
• IUPAC Name: 2-[1-[(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]oxyethyl-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)CCOC1CN(Cc2c[nH]c3c(=O)[nH]c(N)nc23)CC1CO
• InChI: InChI=1S/C16H26N5O6P/c1-2-27-28(24,25)4-3-26-12-8-21(7-11(12)9-22)6-10-5-18-14-13(10)19-16(17)20-15(14)23/h5,11-12,18,22H,2-4,6-9H2,1H3,(H,24,25)(H3,17,19,20,23)
• InChIKey: ZVZKEMRARCZDEY-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 166.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.39
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]oxyethyl-ethoxyphosphinic acid (CID 136633969) is 2-[1-[(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]oxyethyl-ethoxyphosphinic acid.

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

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

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

The InChIKey is ZVZKEMRARCZDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O6P/c1-2-27-28(24,25)4-3-26-12-8-21(7-11(12)9-22)6-10-5-18-14-13(10)19-16(17)20-15(14)23/h5,11-12,18,22H,2-4,6-9H2,1H3,(H,24,25)(H3,17,19,20,23).

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

2-[1-[(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]oxyethyl-ethoxyphosphinic acid has a molecular weight of 415.39 g/mol, XLogP of -0.14, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]oxyethyl-ethoxyphosphinic acid is sourced from PubChem (CID 136633969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).