[[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid

C20H28N5O11P3S — CID 139571729

IUPAC[[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid
SMILESCC(C)S(=O)(=O)c1nc(NCc2ccccc2)c2ncn([C@@]3(O)CO[C@H](COP(=O)(O)PP(=O)(O)O)[C@H]3O)c2n1
InChIInChI=1S/C20H28N5O11P3S/c1-12(2)40(33,34)19-23-17(21-8-13-6-4-3-5-7-13)15-18(24-19)25(11-22-15)20(27)10-35-14(16(20)26)9-36-39(31,32)37-38(28,29)30/h3-7,11-12,14,16,26-27,37H,8-10H2,1-2H3,(H,31,32)(H,21,23,24)(H2,28,29,30)/t14-,16-,20-/m1/s1
InChIKeyCQFXHDLGEWPNSE-AKCHCHLHSA-N
MW639.46 g/mol
LogP0.91
Rot. Bonds11

About [[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid

[[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid (PubChem CID 139571729) has the molecular formula C20H28N5O11P3S and a molecular weight of 639.46 g/mol. Its IUPAC name is [[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid
PubChem CID139571729
Molecular FormulaC20H28N5O11P3S
Molecular Weight639.46 g/mol
Exact Mass639.07
IUPAC Name[[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid
SMILESCC(C)S(=O)(=O)c1nc(NCc2ccccc2)c2ncn([C@@]3(O)CO[C@H](COP(=O)(O)PP(=O)(O)O)[C@H]3O)c2n1
InChIInChI=1S/C20H28N5O11P3S/c1-12(2)40(33,34)19-23-17(21-8-13-6-4-3-5-7-13)15-18(24-19)25(11-22-15)20(27)10-35-14(16(20)26)9-36-39(31,32)37-38(28,29)30/h3-7,11-12,14,16,26-27,37H,8-10H2,1-2H3,(H,31,32)(H,21,23,24)(H2,28,29,30)/t14-,16-,20-/m1/s1
InChIKeyCQFXHDLGEWPNSE-AKCHCHLHSA-N
XLogP0.91
TPSA243.52 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.46
LogP ≤ 50.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031381
(2R,3R,4S)-4-[2-benzyl-6-(benzylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 139571765
[(2R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031380
[[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155444522
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-morpholin-4-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206266
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
[1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205854
[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
CID 172764224
N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90986939
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid?
The IUPAC name of [[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid (CID 139571729) is [[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid.
What is the SMILES notation for [[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid?
The canonical SMILES for [[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid is CC(C)S(=O)(=O)c1nc(NCc2ccccc2)c2ncn([C@@]3(O)CO[C@H](COP(=O)(O)PP(=O)(O)O)[C@H]3O)c2n1.
What is the InChIKey of [[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid?
The InChIKey is CQFXHDLGEWPNSE-AKCHCHLHSA-N. The full InChI is InChI=1S/C20H28N5O11P3S/c1-12(2)40(33,34)19-23-17(21-8-13-6-4-3-5-7-13)15-18(24-19)25(11-22-15)20(27)10-35-14(16(20)26)9-36-39(31,32)37-38(28,29)30/h3-7,11-12,14,16,26-27,37H,8-10H2,1-2H3,(H,31,32)(H,21,23,24)(H2,28,29,30)/t14-,16-,20-/m1/s1.
What are the key properties of [[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid?
[[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid has a molecular weight of 639.46 g/mol, XLogP of 0.91, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid is sourced from PubChem (CID 139571729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).