[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C22H28N6O7 — CID 135990059

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H28N6O7/c1-13(2)16(25-22(32)34-9-14-6-4-3-5-7-14)20(31)33-10-15(8-29)35-12-28-11-24-17-18(28)26-21(23)27-19(17)30/h3-7,11,13,15-16,29H,8-10,12H2,1-2H3,(H,25,32)(H3,23,26,27,30)
InChIKeyUMWCZUCRFYVVAW-UHFFFAOYSA-N
MW488.50 g/mol
LogP0.53
Rot. Bonds11

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 135990059) has the molecular formula C22H28N6O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID135990059
Molecular FormulaC22H28N6O7
Molecular Weight488.50 g/mol
Exact Mass488.20
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H28N6O7/c1-13(2)16(25-22(32)34-9-14-6-4-3-5-7-14)20(31)33-10-15(8-29)35-12-28-11-24-17-18(28)26-21(23)27-19(17)30/h3-7,11,13,15-16,29H,8-10,12H2,1-2H3,(H,25,32)(H3,23,26,27,30)
InChIKeyUMWCZUCRFYVVAW-UHFFFAOYSA-N
XLogP0.53
TPSA183.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 135990059) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is UMWCZUCRFYVVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O7/c1-13(2)16(25-22(32)34-9-14-6-4-3-5-7-14)20(31)33-10-15(8-29)35-12-28-11-24-17-18(28)26-21(23)27-19(17)30/h3-7,11,13,15-16,29H,8-10,12H2,1-2H3,(H,25,32)(H3,23,26,27,30).
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 488.50 g/mol, XLogP of 0.53, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 135990059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).