[[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane

C41H55ClN8O18P4 — CID 158602152

About [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane

[[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane (PubChem CID 158602152) has the molecular formula C41H55ClN8O18P4 and a molecular weight of 1107.28 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane
• PubChem CID: 158602152
• Molecular Formula: C41H55ClN8O18P4
• Molecular Weight: 1107.28 g/mol
• Exact Mass: 1106.23
• IUPAC Name: [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane
• SMILES: C.Cc1ccc(CCNc2ncnc3c2ccn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)[C@@H]2O)cc1.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(NCc4ccc(Cl)cc4)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C21H28N4O9P2.C19H23ClN4O9P2.CH4/c1-13-2-4-14(5-3-13)6-8-22-19-15-7-9-25(20(15)24-11-23-19)21-18(27)17(26)16(34-21)10-33-36(31,32)12-35(28,29)30;20-12-3-1-11(2-4-12)7-21-17-13-5-6-24(18(13)23-9-22-17)19-16(26)15(25)14(33-19)8-32-35(30,31)10-34(27,28)29;/h2-5,7,9,11,16-18,21,26-27H,6,8,10,12H2,1H3,(H,31,32)(H,22,23,24)(H2,28,29,30);1-6,9,14-16,19,25-26H,7-8,10H2,(H,30,31)(H,21,22,23)(H2,27,28,29);1H4/t16-,17?,18+,21-;14-,15?,16+,19-;/m11./s1
• InChIKey: HVTQKOVYWLFLPQ-HQOJVEONSA-N
• XLogP: 3.64
• TPSA: 392.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.28
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane?

The IUPAC name of [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane (CID 158602152) is [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane.

What is the SMILES notation for [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane?

The canonical SMILES for [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane is C.Cc1ccc(CCNc2ncnc3c2ccn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)[C@@H]2O)cc1.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ccc3c(NCc4ccc(Cl)cc4)ncnc32)[C@@H](O)C1O.

What is the InChIKey of [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane?

The InChIKey is HVTQKOVYWLFLPQ-HQOJVEONSA-N. The full InChI is InChI=1S/C21H28N4O9P2.C19H23ClN4O9P2.CH4/c1-13-2-4-14(5-3-13)6-8-22-19-15-7-9-25(20(15)24-11-23-19)21-18(27)17(26)16(34-21)10-33-36(31,32)12-35(28,29)30;20-12-3-1-11(2-4-12)7-21-17-13-5-6-24(18(13)23-9-22-17)19-16(26)15(25)14(33-19)8-32-35(30,31)10-34(27,28)29;/h2-5,7,9,11,16-18,21,26-27H,6,8,10,12H2,1H3,(H,31,32)(H,22,23,24)(H2,28,29,30);1-6,9,14-16,19,25-26H,7-8,10H2,(H,30,31)(H,21,22,23)(H2,27,28,29);1H4/t16-,17?,18+,21-;14-,15?,16+,19-;/m11./s1.

What are the key properties of [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane?

[[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane has a molecular weight of 1107.28 g/mol, XLogP of 3.64, 19 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[2-(4-methylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;methane is sourced from PubChem (CID 158602152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).