3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol

C26H32N5O7P — CID 90429458

IUPAC3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol
SMILESNc1ncnc2c1ncn2CC(CO)OCP(=O)(OCc1ccccc1)OCC(CO)OCc1ccccc1
InChIInChI=1S/C26H32N5O7P/c27-25-24-26(29-17-28-25)31(18-30-24)11-22(12-32)36-19-39(34,37-15-21-9-5-2-6-10-21)38-16-23(13-33)35-14-20-7-3-1-4-8-20/h1-10,17-18,22-23,32-33H,11-16,19H2,(H2,27,28,29)
InChIKeyIPHQHMIRUVYCFB-UHFFFAOYSA-N
MW557.54 g/mol
LogP2.75
Rot. Bonds16

About 3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol

3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol (PubChem CID 90429458) has the molecular formula C26H32N5O7P and a molecular weight of 557.54 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol
PubChem CID90429458
Molecular FormulaC26H32N5O7P
Molecular Weight557.54 g/mol
Exact Mass557.20
IUPAC Name3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol
SMILESNc1ncnc2c1ncn2CC(CO)OCP(=O)(OCc1ccccc1)OCC(CO)OCc1ccccc1
InChIInChI=1S/C26H32N5O7P/c27-25-24-26(29-17-28-25)31(18-30-24)11-22(12-32)36-19-39(34,37-15-21-9-5-2-6-10-21)38-16-23(13-33)35-14-20-7-3-1-4-8-20/h1-10,17-18,22-23,32-33H,11-16,19H2,(H2,27,28,29)
InChIKeyIPHQHMIRUVYCFB-UHFFFAOYSA-N
XLogP2.75
TPSA164.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429206
3-(6-aminopurin-9-yl)-2-[[2-octadecan-2-yloxyethoxy(phenylmethoxy)phosphoryl]methoxy]propan-1-ol
CID 90429209
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
CID 90431958
9-[3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90396613
9-[(2S)-3-methoxy-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429189
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134490297
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134409236
9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
CID 90429197

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol?
The IUPAC name of 3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol (CID 90429458) is 3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol.
What is the SMILES notation for 3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol?
The canonical SMILES for 3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol is Nc1ncnc2c1ncn2CC(CO)OCP(=O)(OCc1ccccc1)OCC(CO)OCc1ccccc1.
What is the InChIKey of 3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol?
The InChIKey is IPHQHMIRUVYCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N5O7P/c27-25-24-26(29-17-28-25)31(18-30-24)11-22(12-32)36-19-39(34,37-15-21-9-5-2-6-10-21)38-16-23(13-33)35-14-20-7-3-1-4-8-20/h1-10,17-18,22-23,32-33H,11-16,19H2,(H2,27,28,29).
What are the key properties of 3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol?
3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol has a molecular weight of 557.54 g/mol, XLogP of 2.75, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol is sourced from PubChem (CID 90429458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).