propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

C35H46N7O9P — CID 164617523

IUPACpropan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)C)cc1
InChIInChI=1S/C35H46N7O9P/c1-22(2)49-33(43)25(6)41-52(46,21-48-24(5)17-42-20-39-30-31(36)37-19-38-32(30)42)51-28-14-12-26(13-15-28)16-29(34(44)50-23(3)4)40-35(45)47-18-27-10-8-7-9-11-27/h7-15,19-20,22-25,29H,16-18,21H2,1-6H3,(H,40,45)(H,41,46)(H2,36,37,38)/t24-,25+,29+,52+/m1/s1
InChIKeyLODGCEOSHXTRRS-FPPCRVQCSA-N
MW739.77 g/mol
LogP4.76
Rot. Bonds18

About propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 164617523) has the molecular formula C35H46N7O9P and a molecular weight of 739.77 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID164617523
Molecular FormulaC35H46N7O9P
Molecular Weight739.77 g/mol
Exact Mass739.31
IUPAC Namepropan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)C)cc1
InChIInChI=1S/C35H46N7O9P/c1-22(2)49-33(43)25(6)41-52(46,21-48-24(5)17-42-20-39-30-31(36)37-19-38-32(30)42)51-28-14-12-26(13-15-28)16-29(34(44)50-23(3)4)40-35(45)47-18-27-10-8-7-9-11-27/h7-15,19-20,22-25,29H,16-18,21H2,1-6H3,(H,40,45)(H,41,46)(H2,36,37,38)/t24-,25+,29+,52+/m1/s1
InChIKeyLODGCEOSHXTRRS-FPPCRVQCSA-N
XLogP4.76
TPSA208.11 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.77
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 164617523) is propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LODGCEOSHXTRRS-FPPCRVQCSA-N. The full InChI is InChI=1S/C35H46N7O9P/c1-22(2)49-33(43)25(6)41-52(46,21-48-24(5)17-42-20-39-30-31(36)37-19-38-32(30)42)51-28-14-12-26(13-15-28)16-29(34(44)50-23(3)4)40-35(45)47-18-27-10-8-7-9-11-27/h7-15,19-20,22-25,29H,16-18,21H2,1-6H3,(H,40,45)(H,41,46)(H2,36,37,38)/t24-,25+,29+,52+/m1/s1.
What are the key properties of propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 739.77 g/mol, XLogP of 4.76, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 164617523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).