propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

C23H32N7O8P — CID 77169846

IUPACpropan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)OC(C)C1OC(n2cnc3c(N)nc(N)nc32)C(O)C1O
InChIInChI=1S/C23H32N7O8P/c1-11(2)35-22(33)12(3)29-39(34,38-14-8-6-5-7-9-14)37-13(4)18-16(31)17(32)21(36-18)30-10-26-15-19(24)27-23(25)28-20(15)30/h5-13,16-18,21,31-32H,1-4H3,(H,29,34)(H4,24,25,27,28)
InChIKeyCRHZSEGCOLPRQH-UHFFFAOYSA-N
MW565.52 g/mol
LogP1.13
Rot. Bonds10

About propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 77169846) has the molecular formula C23H32N7O8P and a molecular weight of 565.52 g/mol. Its IUPAC name is propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID77169846
Molecular FormulaC23H32N7O8P
Molecular Weight565.52 g/mol
Exact Mass565.20
IUPAC Namepropan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)OC(C)C1OC(n2cnc3c(N)nc(N)nc32)C(O)C1O
InChIInChI=1S/C23H32N7O8P/c1-11(2)35-22(33)12(3)29-39(34,38-14-8-6-5-7-9-14)37-13(4)18-16(31)17(32)21(36-18)30-10-26-15-19(24)27-23(25)28-20(15)30/h5-13,16-18,21,31-32H,1-4H3,(H,29,34)(H4,24,25,27,28)
InChIKeyCRHZSEGCOLPRQH-UHFFFAOYSA-N
XLogP1.13
TPSA219.19 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90445043
propan-2-yl (2R)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119537
propan-2-yl 2-[[1-[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 137133813
propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 66804494
propan-2-yl (2R)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118126165
propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123395429
benzyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66804405
propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 139294022
propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118465844
propan-2-yl 2-[[[5-(2-amino-6-ethoxypurin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123854553
methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 66804373
cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-(2-methylphenoxy)phosphoryl]amino]propanoate
CID 56932866

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 77169846) is propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)OC(C)C1OC(n2cnc3c(N)nc(N)nc32)C(O)C1O.
What is the InChIKey of propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CRHZSEGCOLPRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N7O8P/c1-11(2)35-22(33)12(3)29-39(34,38-14-8-6-5-7-9-14)37-13(4)18-16(31)17(32)21(36-18)30-10-26-15-19(24)27-23(25)28-20(15)30/h5-13,16-18,21,31-32H,1-4H3,(H,29,34)(H4,24,25,27,28).
What are the key properties of propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 565.52 g/mol, XLogP of 1.13, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 77169846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).