methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate

C26H31FN5O8P — CID 58732420

IUPACmethyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate
SMILESC#Cc1cn([C@@H]2O[C@H](COP(=O)(NC(C)(C)C(=O)OC)Oc3ccc(OC)cc3)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12
InChIInChI=1S/C26H31FN5O8P/c1-7-15-12-32(22-19(15)21(28)29-14-30-22)23-26(4,27)20(33)18(39-23)13-38-41(35,31-25(2,3)24(34)37-6)40-17-10-8-16(36-5)9-11-17/h1,8-12,14,18,20,23,33H,13H2,2-6H3,(H,31,35)(H2,28,29,30)/t18-,20-,23-,26-,41?/m1/s1
InChIKeyOQDZEQCNTGRDLA-SOGHBFQYSA-N
MW591.53 g/mol
LogP2.73
Rot. Bonds10

About methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate

methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 58732420) has the molecular formula C26H31FN5O8P and a molecular weight of 591.53 g/mol. Its IUPAC name is methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate
PubChem CID58732420
Molecular FormulaC26H31FN5O8P
Molecular Weight591.53 g/mol
Exact Mass591.19
IUPAC Namemethyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate
SMILESC#Cc1cn([C@@H]2O[C@H](COP(=O)(NC(C)(C)C(=O)OC)Oc3ccc(OC)cc3)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12
InChIInChI=1S/C26H31FN5O8P/c1-7-15-12-32(22-19(15)21(28)29-14-30-22)23-26(4,27)20(33)18(39-23)13-38-41(35,31-25(2,3)24(34)37-6)40-17-10-8-16(36-5)9-11-17/h1,8-12,14,18,20,23,33H,13H2,2-6H3,(H,31,35)(H2,28,29,30)/t18-,20-,23-,26-,41?/m1/s1
InChIKeyOQDZEQCNTGRDLA-SOGHBFQYSA-N
XLogP2.73
TPSA169.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate (CID 58732420) is methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate is C#Cc1cn([C@@H]2O[C@H](COP(=O)(NC(C)(C)C(=O)OC)Oc3ccc(OC)cc3)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12.
What is the InChIKey of methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate?
The InChIKey is OQDZEQCNTGRDLA-SOGHBFQYSA-N. The full InChI is InChI=1S/C26H31FN5O8P/c1-7-15-12-32(22-19(15)21(28)29-14-30-22)23-26(4,27)20(33)18(39-23)13-38-41(35,31-25(2,3)24(34)37-6)40-17-10-8-16(36-5)9-11-17/h1,8-12,14,18,20,23,33H,13H2,2-6H3,(H,31,35)(H2,28,29,30)/t18-,20-,23-,26-,41?/m1/s1.
What are the key properties of methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate?
methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 591.53 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 58732420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).