2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol

C19H23N5O7P+ — CID 163730345

About 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol

2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol (PubChem CID 163730345) has the molecular formula C19H23N5O7P+ and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol
• PubChem CID: 163730345
• Molecular Formula: C19H23N5O7P+
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.13
• IUPAC Name: 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol
• SMILES: CC1(O)C(O)C(OP2(=O)OCCC(c3cccnc3)O2)OC1n1ccc2c(N)nc[nH+]c21
• InChI: InChI=1S/C19H22N5O7P/c1-19(26)14(25)17(29-18(19)24-7-4-12-15(20)22-10-23-16(12)24)31-32(27)28-8-5-13(30-32)11-3-2-6-21-9-11/h2-4,6-7,9-10,13-14,17-18,25-26H,5,8H2,1H3,(H2,20,22,23)/p+1
• InChIKey: KZAZYXFPPWOUDS-UHFFFAOYSA-O
• XLogP: 1.10
• TPSA: 165.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol?

The IUPAC name of 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol (CID 163730345) is 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol.

What is the SMILES notation for 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol?

The canonical SMILES for 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol is CC1(O)C(O)C(OP2(=O)OCCC(c3cccnc3)O2)OC1n1ccc2c(N)nc[nH+]c21.

What is the InChIKey of 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol?

The InChIKey is KZAZYXFPPWOUDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N5O7P/c1-19(26)14(25)17(29-18(19)24-7-4-12-15(20)22-10-23-16(12)24)31-32(27)28-8-5-13(30-32)11-3-2-6-21-9-11/h2-4,6-7,9-10,13-14,17-18,25-26H,5,8H2,1H3,(H2,20,22,23)/p+1.

What are the key properties of 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol?

2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol has a molecular weight of 464.40 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminopyrrolo[2,3-d]pyrimidin-1-ium-7-yl)-3-methyl-5-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxolane-3,4-diol is sourced from PubChem (CID 163730345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).