propan-2-yl (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]-4-methylpentanoate

C28H36N5O8P — CID 166630714

IUPACpropan-2-yl (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]-4-methylpentanoate
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C28H36N5O8P/c1-6-28(36)23(34)22(40-27(28)33-13-12-20-24(29)30-16-31-25(20)33)15-38-42(37,41-19-10-8-7-9-11-19)32-21(14-17(2)3)26(35)39-18(4)5/h1,7-13,16-18,21-23,27,34,36H,14-15H2,2-5H3,(H,32,37)(H2,29,30,31)/t21-,22+,23+,27+,28+,42?/m0/s1
InChIKeyYTIUAWWIJOXSGM-DRSSQNODSA-N
MW601.60 g/mol
LogP2.80
Rot. Bonds12

About propan-2-yl (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]-4-methylpentanoate

propan-2-yl (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]-4-methylpentanoate (PubChem CID 166630714) has the molecular formula C28H36N5O8P and a molecular weight of 601.60 g/mol. Its IUPAC name is propan-2-yl (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]-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl (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]-4-methylpentanoate
PubChem CID166630714
Molecular FormulaC28H36N5O8P
Molecular Weight601.60 g/mol
Exact Mass601.23
IUPAC Namepropan-2-yl (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]-4-methylpentanoate
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C28H36N5O8P/c1-6-28(36)23(34)22(40-27(28)33-13-12-20-24(29)30-16-31-25(20)33)15-38-42(37,41-19-10-8-7-9-11-19)32-21(14-17(2)3)26(35)39-18(4)5/h1,7-13,16-18,21-23,27,34,36H,14-15H2,2-5H3,(H,32,37)(H2,29,30,31)/t21-,22+,23+,27+,28+,42?/m0/s1
InChIKeyYTIUAWWIJOXSGM-DRSSQNODSA-N
XLogP2.80
TPSA180.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze propan-2-yl (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]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (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]-4-methylpentanoate?
The IUPAC name of propan-2-yl (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]-4-methylpentanoate (CID 166630714) is propan-2-yl (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]-4-methylpentanoate.
What is the SMILES notation for propan-2-yl (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]-4-methylpentanoate?
The canonical SMILES for propan-2-yl (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]-4-methylpentanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of propan-2-yl (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]-4-methylpentanoate?
The InChIKey is YTIUAWWIJOXSGM-DRSSQNODSA-N. The full InChI is InChI=1S/C28H36N5O8P/c1-6-28(36)23(34)22(40-27(28)33-13-12-20-24(29)30-16-31-25(20)33)15-38-42(37,41-19-10-8-7-9-11-19)32-21(14-17(2)3)26(35)39-18(4)5/h1,7-13,16-18,21-23,27,34,36H,14-15H2,2-5H3,(H,32,37)(H2,29,30,31)/t21-,22+,23+,27+,28+,42?/m0/s1.
What are the key properties of propan-2-yl (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]-4-methylpentanoate?
propan-2-yl (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]-4-methylpentanoate has a molecular weight of 601.60 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (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]-4-methylpentanoate is sourced from PubChem (CID 166630714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).