(3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one

C22H26Cl2N5O7P — CID 158015604

About (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one

(3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one (PubChem CID 158015604) has the molecular formula C22H26Cl2N5O7P and a molecular weight of 574.36 g/mol. Its IUPAC name is (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
• PubChem CID: 158015604
• Molecular Formula: C22H26Cl2N5O7P
• Molecular Weight: 574.36 g/mol
• Exact Mass: 573.09
• IUPAC Name: (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(C[C@@H](C)C(C)=O)Oc2ccccc2)[C@H](O)C1(Cl)Cl
• InChI: InChI=1S/C22H26Cl2N5O7P/c1-12(13(2)30)10-37(32,36-14-7-5-4-6-8-14)34-9-15-17(31)22(23,24)20(35-15)29-11-26-16-18(29)27-21(25)28-19(16)33-3/h4-8,11-12,15,17,20,31H,9-10H2,1-3H3,(H2,25,27,28)/t12-,15-,17+,20-,37?/m1/s1
• InChIKey: PFYMTLFJKDFNOK-RUAZABGJSA-N
• XLogP: 3.36
• TPSA: 160.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.36
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one?

The IUPAC name of (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one (CID 158015604) is (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one.

What is the SMILES notation for (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one?

The canonical SMILES for (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(C[C@@H](C)C(C)=O)Oc2ccccc2)[C@H](O)C1(Cl)Cl.

What is the InChIKey of (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one?

The InChIKey is PFYMTLFJKDFNOK-RUAZABGJSA-N. The full InChI is InChI=1S/C22H26Cl2N5O7P/c1-12(13(2)30)10-37(32,36-14-7-5-4-6-8-14)34-9-15-17(31)22(23,24)20(35-15)29-11-26-16-18(29)27-21(25)28-19(16)33-3/h4-8,11-12,15,17,20,31H,9-10H2,1-3H3,(H2,25,27,28)/t12-,15-,17+,20-,37?/m1/s1.

What are the key properties of (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one?

(3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one has a molecular weight of 574.36 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one is sourced from PubChem (CID 158015604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).