pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H34N5O8P — CID 166627319

IUPACpentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCCCCC)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C27H34N5O8P/c1-4-6-10-15-37-25(34)18(3)31-41(36,40-19-11-8-7-9-12-19)38-16-21-22(33)27(35,5-2)26(39-21)32-14-13-20-23(28)29-17-30-24(20)32/h2,7-9,11-14,17-18,21-22,26,33,35H,4,6,10,15-16H2,1,3H3,(H,31,36)(H2,28,29,30)/t18-,21+,22+,26+,27+,41?/m0/s1
InChIKeyKVZUXWNMVFTIBL-RZWKWUDSSA-N
MW587.57 g/mol
LogP2.55
Rot. Bonds13

About pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166627319) has the molecular formula C27H34N5O8P and a molecular weight of 587.57 g/mol. Its IUPAC name is pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID166627319
Molecular FormulaC27H34N5O8P
Molecular Weight587.57 g/mol
Exact Mass587.21
IUPAC Namepentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCCCCC)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C27H34N5O8P/c1-4-6-10-15-37-25(34)18(3)31-41(36,40-19-11-8-7-9-12-19)38-16-21-22(33)27(35,5-2)26(39-21)32-14-13-20-23(28)29-17-30-24(20)32/h2,7-9,11-14,17-18,21-22,26,33,35H,4,6,10,15-16H2,1,3H3,(H,31,36)(H2,28,29,30)/t18-,21+,22+,26+,27+,41?/m0/s1
InChIKeyKVZUXWNMVFTIBL-RZWKWUDSSA-N
XLogP2.55
TPSA180.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166627319) is pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCCCCC)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KVZUXWNMVFTIBL-RZWKWUDSSA-N. The full InChI is InChI=1S/C27H34N5O8P/c1-4-6-10-15-37-25(34)18(3)31-41(36,40-19-11-8-7-9-12-19)38-16-21-22(33)27(35,5-2)26(39-21)32-14-13-20-23(28)29-17-30-24(20)32/h2,7-9,11-14,17-18,21-22,26,33,35H,4,6,10,15-16H2,1,3H3,(H,31,36)(H2,28,29,30)/t18-,21+,22+,26+,27+,41?/m0/s1.
What are the key properties of pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 587.57 g/mol, XLogP of 2.55, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166627319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).