[[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C25H28FN5O8P2 — CID 130206144

IUPAC[[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cc4ccccc4)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C25H28FN5O8P2/c26-20-22(32)18(13-38-41(36,37)15-40(33,34)35)39-25(20)31-14-28-21-23(27-12-17-9-5-2-6-10-17)29-19(30-24(21)31)11-16-7-3-1-4-8-16/h1-10,14,18,20,22,25,32H,11-13,15H2,(H,36,37)(H,27,29,30)(H2,33,34,35)/t18-,20+,22-,25-/m1/s1
InChIKeyMMTVAQNGCAUYFQ-DPQLKAKJSA-N
MW607.47 g/mol
LogP2.96
Rot. Bonds11

About [[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130206144) has the molecular formula C25H28FN5O8P2 and a molecular weight of 607.47 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID130206144
Molecular FormulaC25H28FN5O8P2
Molecular Weight607.47 g/mol
Exact Mass607.14
IUPAC Name[[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cc4ccccc4)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C25H28FN5O8P2/c26-20-22(32)18(13-38-41(36,37)15-40(33,34)35)39-25(20)31-14-28-21-23(27-12-17-9-5-2-6-10-17)29-19(30-24(21)31)11-16-7-3-1-4-8-16/h1-10,14,18,20,22,25,32H,11-13,15H2,(H,36,37)(H,27,29,30)(H2,33,34,35)/t18-,20+,22-,25-/m1/s1
InChIKeyMMTVAQNGCAUYFQ-DPQLKAKJSA-N
XLogP2.96
TPSA189.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.47
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 130206144) is [[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cc4ccccc4)nc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of [[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is MMTVAQNGCAUYFQ-DPQLKAKJSA-N. The full InChI is InChI=1S/C25H28FN5O8P2/c26-20-22(32)18(13-38-41(36,37)15-40(33,34)35)39-25(20)31-14-28-21-23(27-12-17-9-5-2-6-10-17)29-19(30-24(21)31)11-16-7-3-1-4-8-16/h1-10,14,18,20,22,25,32H,11-13,15H2,(H,36,37)(H,27,29,30)(H2,33,34,35)/t18-,20+,22-,25-/m1/s1.
What are the key properties of [[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 607.47 g/mol, XLogP of 2.96, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4S,5R)-5-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130206144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).