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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen

C26H32F2N5O7P — CID 158315638

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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen

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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen (PubChem CID 158315638) has the molecular formula C26H32F2N5O7P and a molecular weight of 595.54 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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen.

Molecular Properties

• Compound Name: 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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen
• PubChem CID: 158315638
• Molecular Formula: C26H32F2N5O7P
• Molecular Weight: 595.54 g/mol
• Exact Mass: 595.20
• IUPAC Name: 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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen
• SMILES: C#Cc1cn([C@@H]2O[C@H](COP(=O)(NC(C(=O)OC)C(C)C)Oc3ccc(F)cc3)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12.[H][H]
• InChI: InChI=1S/C26H30F2N5O7P.H2/c1-6-15-11-33(23-19(15)22(29)30-13-31-23)25-26(4,28)21(34)18(39-25)12-38-41(36,32-20(14(2)3)24(35)37-5)40-17-9-7-16(27)8-10-17;/h1,7-11,13-14,18,20-21,25,34H,12H2,2-5H3,(H,32,36)(H2,29,30,31);1H/t18-,20?,21-,25-,26-,41?;/m1./s1
• InChIKey: GOFMRNXVOFOJLO-FASLLNEDSA-N
• XLogP: 3.36
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen?

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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen (CID 158315638) 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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen.

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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen?

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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen is C#Cc1cn([C@@H]2O[C@H](COP(=O)(NC(C(=O)OC)C(C)C)Oc3ccc(F)cc3)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12.[H][H].

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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen?

The InChIKey is GOFMRNXVOFOJLO-FASLLNEDSA-N. The full InChI is InChI=1S/C26H30F2N5O7P.H2/c1-6-15-11-33(23-19(15)22(29)30-13-31-23)25-26(4,28)21(34)18(39-25)12-38-41(36,32-20(14(2)3)24(35)37-5)40-17-9-7-16(27)8-10-17;/h1,7-11,13-14,18,20-21,25,34H,12H2,2-5H3,(H,32,36)(H2,29,30,31);1H/t18-,20?,21-,25-,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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen?

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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen has a molecular weight of 595.54 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen is sourced from PubChem (CID 158315638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).