[[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid

C24H29N5O9P2 — CID 130441500

IUPAC[[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCO[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)ncnc21
InChIInChI=1S/C24H29N5O9P2/c1-37-19(12-38-40(35,36)15-39(32,33)34)21(30)24(31)29-14-28-20-22(26-13-27-23(20)29)25-11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-14,19,21,24,30-31H,11-12,15H2,1H3,(H,35,36)(H,25,26,27)(H2,32,33,34)/t19-,21-,24-/m1/s1
InChIKeyCNCBWEDAHIMPIF-ZILOHOTNSA-N
MW593.47 g/mol
LogP2.31
Rot. Bonds13

About [[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130441500) has the molecular formula C24H29N5O9P2 and a molecular weight of 593.47 g/mol. Its IUPAC name is [[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID130441500
Molecular FormulaC24H29N5O9P2
Molecular Weight593.47 g/mol
Exact Mass593.14
IUPAC Name[[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCO[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)ncnc21
InChIInChI=1S/C24H29N5O9P2/c1-37-19(12-38-40(35,36)15-39(32,33)34)21(30)24(31)29-14-28-20-22(26-13-27-23(20)29)25-11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-14,19,21,24,30-31H,11-12,15H2,1H3,(H,35,36)(H,25,26,27)(H2,32,33,34)/t19-,21-,24-/m1/s1
InChIKeyCNCBWEDAHIMPIF-ZILOHOTNSA-N
XLogP2.31
TPSA209.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.47
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441347
[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444481
[hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 155444337
[[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444477
[[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444519
N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
CID 66780721
[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
CID 172764224
[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate
CID 134379109
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
CID 44601542
[7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid
CID 123695120
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 130441500) is [[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid is CO[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)ncnc21.
What is the InChIKey of [[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is CNCBWEDAHIMPIF-ZILOHOTNSA-N. The full InChI is InChI=1S/C24H29N5O9P2/c1-37-19(12-38-40(35,36)15-39(32,33)34)21(30)24(31)29-14-28-20-22(26-13-27-23(20)29)25-11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-14,19,21,24,30-31H,11-12,15H2,1H3,(H,35,36)(H,25,26,27)(H2,32,33,34)/t19-,21-,24-/m1/s1.
What are the key properties of [[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 593.47 g/mol, XLogP of 2.31, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130441500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).