benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate

About benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 121373862) has the molecular formula C31H37N6O9P and a molecular weight of 668.64 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Name	benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate
PubChem CID	121373862
Molecular Formula	C31H37N6O9P
Molecular Weight	668.64 g/mol
Exact Mass	668.24
IUPAC Name	benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate
SMILES	CCOC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@@H]1C[C@H](O)[C@H](n2cnc3c(N)ncnc32)O1
InChI	InChI=1S/C31H37N6O9P/c1-3-42-26(39)14-13-22-11-7-8-12-25(22)46-47(41,36-20(2)31(40)43-16-21-9-5-4-6-10-21)44-17-23-15-24(38)30(45-23)37-19-35-27-28(32)33-18-34-29(27)37/h4-12,18-20,23-24,30,38H,3,13-17H2,1-2H3,(H,36,41)(H2,32,33,34)/t20-,23-,24-,30+,47?/m0/s1
InChIKey	ZHKLADOIFBNCMS-LZFJFRHHSA-N
XLogP	3.48
TPSA	199.24 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	15
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate (CID 121373862) is benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate is CCOC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@@H]1C[C@H](O)[C@H](n2cnc3c(N)ncnc32)O1.

What is the InChIKey of benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate?

The InChIKey is ZHKLADOIFBNCMS-LZFJFRHHSA-N. The full InChI is InChI=1S/C31H37N6O9P/c1-3-42-26(39)14-13-22-11-7-8-12-25(22)46-47(41,36-20(2)31(40)43-16-21-9-5-4-6-10-21)44-17-23-15-24(38)30(45-23)37-19-35-27-28(32)33-18-34-29(27)37/h4-12,18-20,23-24,30,38H,3,13-17H2,1-2H3,(H,36,41)(H2,32,33,34)/t20-,23-,24-,30+,47?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 668.64 g/mol, XLogP of 3.48, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 121373862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).