[2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid

C18H28N5O8P — CID 153359118

About [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid

[2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (PubChem CID 153359118) has the molecular formula C18H28N5O8P and a molecular weight of 473.42 g/mol. Its IUPAC name is [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
• PubChem CID: 153359118
• Molecular Formula: C18H28N5O8P
• Molecular Weight: 473.42 g/mol
• Exact Mass: 473.17
• IUPAC Name: [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
• SMILES: O=P(O)(O)C(CO)(CO)OCC1CCC(n2ncc3c(NCC4CC4)nc(CO)nc32)O1
• InChI: InChI=1S/C18H28N5O8P/c24-7-14-21-16(19-5-11-1-2-11)13-6-20-23(17(13)22-14)15-4-3-12(31-15)8-30-18(9-25,10-26)32(27,28)29/h6,11-12,15,24-26H,1-5,7-10H2,(H,19,21,22)(H2,27,28,29)
• InChIKey: UQZQNGVFOASOIR-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 192.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	473.42
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	6
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-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?

The IUPAC name of [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (CID 153359118) is [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.

What is the SMILES notation for [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?

The canonical SMILES for [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is O=P(O)(O)C(CO)(CO)OCC1CCC(n2ncc3c(NCC4CC4)nc(CO)nc32)O1.

What is the InChIKey of [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?

The InChIKey is UQZQNGVFOASOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N5O8P/c24-7-14-21-16(19-5-11-1-2-11)13-6-20-23(17(13)22-14)15-4-3-12(31-15)8-30-18(9-25,10-26)32(27,28)29/h6,11-12,15,24-26H,1-5,7-10H2,(H,19,21,22)(H2,27,28,29).

What are the key properties of [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?

[2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid has a molecular weight of 473.42 g/mol, XLogP of -0.31, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 153359118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).