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[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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[[5-[4-(cyclopropylmethylamino)-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
SMILESO=P(O)(O)C(CO)(CO)OCC1CCC(n2ncc3c(NCC4CC4)nc(CO)nc32)O1
InChIInChI=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)
InChIKeyUQZQNGVFOASOIR-UHFFFAOYSA-N
MW473.42 g/mol
LogP-0.31
Rot. Bonds11

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 CID153359118
Molecular FormulaC18H28N5O8P
Molecular Weight473.42 g/mol
Exact Mass473.17
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
SMILESO=P(O)(O)C(CO)(CO)OCC1CCC(n2ncc3c(NCC4CC4)nc(CO)nc32)O1
InChIInChI=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)
InChIKeyUQZQNGVFOASOIR-UHFFFAOYSA-N
XLogP-0.31
TPSA192.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500473.42
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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).

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