2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid

C18H20N5O9P — CID 118469753

IUPAC2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
SMILESO=C(O)C(OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C18H20N5O9P/c24-12-10(6-31-18(17(26)27)33(28,29)30)32-16(13(12)25)23-8-21-11-14(19-7-20-15(11)23)22-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,18,24-25H,6H2,(H,26,27)(H,19,20,22)(H2,28,29,30)/t10-,12-,13-,16-,18?/m1/s1
InChIKeyBMLJLDZEZRMGAF-CMAHQRSQSA-N
MW481.36 g/mol
LogP-0.21
Rot. Bonds8

About 2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid

2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (PubChem CID 118469753) has the molecular formula C18H20N5O9P and a molecular weight of 481.36 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
PubChem CID118469753
Molecular FormulaC18H20N5O9P
Molecular Weight481.36 g/mol
Exact Mass481.10
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
SMILESO=C(O)C(OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C18H20N5O9P/c24-12-10(6-31-18(17(26)27)33(28,29)30)32-16(13(12)25)23-8-21-11-14(19-7-20-15(11)23)22-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,18,24-25H,6H2,(H,26,27)(H,19,20,22)(H2,28,29,30)/t10-,12-,13-,16-,18?/m1/s1
InChIKeyBMLJLDZEZRMGAF-CMAHQRSQSA-N
XLogP-0.21
TPSA209.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500481.36
LogP ≤ 5-0.21
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

2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 75587303
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469395
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478549
(2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469817
benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
CID 59812693
(2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid
CID 57358465
[(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469422
2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid
CID 59812599
2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478640
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid
CID 24769532

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (CID 118469753) is 2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is O=C(O)C(OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
The InChIKey is BMLJLDZEZRMGAF-CMAHQRSQSA-N. The full InChI is InChI=1S/C18H20N5O9P/c24-12-10(6-31-18(17(26)27)33(28,29)30)32-16(13(12)25)23-8-21-11-14(19-7-20-15(11)23)22-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,18,24-25H,6H2,(H,26,27)(H,19,20,22)(H2,28,29,30)/t10-,12-,13-,16-,18?/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid has a molecular weight of 481.36 g/mol, XLogP of -0.21, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is sourced from PubChem (CID 118469753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).