methyl (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

C33H42N7O9P — CID 164626061

IUPACmethyl (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
SMILESCOC(=O)[C@H](Cc1ccc(OP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@@H](C)C(=O)OC(C)C)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H42N7O9P/c1-21(2)48-31(41)23(4)39-50(44,20-47-22(3)16-40-19-37-28-29(34)35-18-36-30(28)40)49-26-13-11-24(12-14-26)15-27(32(42)45-5)38-33(43)46-17-25-9-7-6-8-10-25/h6-14,18-19,21-23,27H,15-17,20H2,1-5H3,(H,38,43)(H,39,44)(H2,34,35,36)/t22-,23+,27+,50?/m1/s1
InChIKeyQQCNAGXYSIODPG-SAYQFTPRSA-N
MW711.71 g/mol
LogP3.98
Rot. Bonds17

About methyl (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

methyl (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 164626061) has the molecular formula C33H42N7O9P and a molecular weight of 711.71 g/mol. Its IUPAC name is methyl (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 Namemethyl (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 CID164626061
Molecular FormulaC33H42N7O9P
Molecular Weight711.71 g/mol
Exact Mass711.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](Cc1ccc(OP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@@H](C)C(=O)OC(C)C)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H42N7O9P/c1-21(2)48-31(41)23(4)39-50(44,20-47-22(3)16-40-19-37-28-29(34)35-18-36-30(28)40)49-26-13-11-24(12-14-26)15-27(32(42)45-5)38-33(43)46-17-25-9-7-6-8-10-25/h6-14,18-19,21-23,27H,15-17,20H2,1-5H3,(H,38,43)(H,39,44)(H2,34,35,36)/t22-,23+,27+,50?/m1/s1
InChIKeyQQCNAGXYSIODPG-SAYQFTPRSA-N
XLogP3.98
TPSA208.11 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.71
LogP ≤ 53.98
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'}

Analyze methyl (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 with MolForge

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Related Compounds

Cbz-Leu-D,L-Phe-CONH-(CH(2))(3)-adenin-9-yl
CID 46930721
pentyl (2S)-2-[[5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoate
CID 145987024
3-methylbutyl (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 164609486
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate
CID 164611250
cyclopentyl (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 164611582
cyclopentyl (2R)-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 164612598
cyclopentyl (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-(3-phenylpropylamino)propanoate
CID 164612713
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]phosphoryl]amino]propanoate
CID 164614933
methyl (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-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 164617030
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
cyclopentyl (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-(3-phenylpropanoylamino)propanoate
CID 164619769
cyclopentyl (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-(3-phenylpropanoylamino)propanoate
CID 164622078

Frequently Asked Questions

What is the IUPAC name of methyl (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 methyl (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 164626061) is methyl (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 methyl (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 methyl (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 COC(=O)[C@H](Cc1ccc(OP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@@H](C)C(=O)OC(C)C)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (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 QQCNAGXYSIODPG-SAYQFTPRSA-N. The full InChI is InChI=1S/C33H42N7O9P/c1-21(2)48-31(41)23(4)39-50(44,20-47-22(3)16-40-19-37-28-29(34)35-18-36-30(28)40)49-26-13-11-24(12-14-26)15-27(32(42)45-5)38-33(43)46-17-25-9-7-6-8-10-25/h6-14,18-19,21-23,27H,15-17,20H2,1-5H3,(H,38,43)(H,39,44)(H2,34,35,36)/t22-,23+,27+,50?/m1/s1.
What are the key properties of methyl (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?
methyl (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 711.71 g/mol, XLogP of 3.98, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 164626061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).