2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H41N4O9P — CID 23642102

IUPAC2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCC(CCC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C27H41N4O9P/c1-5-10-19(11-6-2)16-37-24(33)18(3)30-41(36,40-20-12-8-7-9-13-20)38-17-21-23(32)27(4,35)25(39-21)31-15-14-22(28)29-26(31)34/h7-9,12-15,18-19,21,23,25,32,35H,5-6,10-11,16-17H2,1-4H3,(H,30,36)(H2,28,29,34)/t18-,21+,23+,25+,27+,41?/m0/s1
InChIKeyCTQKOPUQJCOMPY-FZEZUIISSA-N
MW596.62 g/mol
LogP2.78
Rot. Bonds15

About 2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 23642102) has the molecular formula C27H41N4O9P and a molecular weight of 596.62 g/mol. Its IUPAC name is 2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID23642102
Molecular FormulaC27H41N4O9P
Molecular Weight596.62 g/mol
Exact Mass596.26
IUPAC Name2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCC(CCC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C27H41N4O9P/c1-5-10-19(11-6-2)16-37-24(33)18(3)30-41(36,40-20-12-8-7-9-13-20)38-17-21-23(32)27(4,35)25(39-21)31-15-14-22(28)29-26(31)34/h7-9,12-15,18-19,21,23,25,32,35H,5-6,10-11,16-17H2,1-4H3,(H,30,36)(H2,28,29,34)/t18-,21+,23+,25+,27+,41?/m0/s1
InChIKeyCTQKOPUQJCOMPY-FZEZUIISSA-N
XLogP2.78
TPSA184.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 23642102) is 2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCC(CCC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of 2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CTQKOPUQJCOMPY-FZEZUIISSA-N. The full InChI is InChI=1S/C27H41N4O9P/c1-5-10-19(11-6-2)16-37-24(33)18(3)30-41(36,40-20-12-8-7-9-13-20)38-17-21-23(32)27(4,35)25(39-21)31-15-14-22(28)29-26(31)34/h7-9,12-15,18-19,21,23,25,32,35H,5-6,10-11,16-17H2,1-4H3,(H,30,36)(H2,28,29,34)/t18-,21+,23+,25+,27+,41?/m0/s1.
What are the key properties of 2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 596.62 g/mol, XLogP of 2.78, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 23642102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).