cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H35F2N6O8P — CID 90251600

IUPACcyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C27H35F2N6O8P/c1-4-39-21-19-20(32-25(30)33-21)35(15-31-19)24-26(3,28)23(37)27(29,42-24)14-40-44(38,43-18-12-6-5-7-13-18)34-16(2)22(36)41-17-10-8-9-11-17/h5-7,12-13,15-17,23-24,37H,4,8-11,14H2,1-3H3,(H,34,38)(H2,30,32,33)/t16-,23-,24+,26+,27+,44?/m0/s1
InChIKeyRCQMSRGEYMQKAO-DGTPREIISA-N
MW640.58 g/mol
LogP3.76
Rot. Bonds12

About cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90251600) has the molecular formula C27H35F2N6O8P and a molecular weight of 640.58 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID90251600
Molecular FormulaC27H35F2N6O8P
Molecular Weight640.58 g/mol
Exact Mass640.22
IUPAC Namecyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C27H35F2N6O8P/c1-4-39-21-19-20(32-25(30)33-21)35(15-31-19)24-26(3,28)23(37)27(29,42-24)14-40-44(38,43-18-12-6-5-7-13-18)34-16(2)22(36)41-17-10-8-9-11-17/h5-7,12-13,15-17,23-24,37H,4,8-11,14H2,1-3H3,(H,34,38)(H2,30,32,33)/t16-,23-,24+,26+,27+,44?/m0/s1
InChIKeyRCQMSRGEYMQKAO-DGTPREIISA-N
XLogP3.76
TPSA182.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.58
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90251600) is cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is RCQMSRGEYMQKAO-DGTPREIISA-N. The full InChI is InChI=1S/C27H35F2N6O8P/c1-4-39-21-19-20(32-25(30)33-21)35(15-31-19)24-26(3,28)23(37)27(29,42-24)14-40-44(38,43-18-12-6-5-7-13-18)34-16(2)22(36)41-17-10-8-9-11-17/h5-7,12-13,15-17,23-24,37H,4,8-11,14H2,1-3H3,(H,34,38)(H2,30,32,33)/t16-,23-,24+,26+,27+,44?/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 640.58 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90251600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).