[(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C18H21N4O7P — CID 118261046

IUPAC[(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2ccc3c(NCc4ccccc4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C18H21N4O7P/c23-14-13(9-28-30(25,26)27)29-18(15(14)24)22-7-6-12-16(20-10-21-17(12)22)19-8-11-4-2-1-3-5-11/h1-7,10,13-15,18,23-24H,8-9H2,(H,19,20,21)(H2,25,26,27)/t13-,14?,15+,18-/m1/s1
InChIKeyZQRVDBZTPBIEOI-NYELBAIQSA-N
MW436.36 g/mol
LogP0.77
Rot. Bonds7

About [(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 118261046) has the molecular formula C18H21N4O7P and a molecular weight of 436.36 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID118261046
Molecular FormulaC18H21N4O7P
Molecular Weight436.36 g/mol
Exact Mass436.11
IUPAC Name[(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2ccc3c(NCc4ccccc4)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C18H21N4O7P/c23-14-13(9-28-30(25,26)27)29-18(15(14)24)22-7-6-12-16(20-10-21-17(12)22)19-8-11-4-2-1-3-5-11/h1-7,10,13-15,18,23-24H,8-9H2,(H,19,20,21)(H2,25,26,27)/t13-,14?,15+,18-/m1/s1
InChIKeyZQRVDBZTPBIEOI-NYELBAIQSA-N
XLogP0.77
TPSA159.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 54579556
[(2R,3S,4R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3S,4R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 160858577
[[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153405665
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 131885196
[5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118213565
[(2R,3S,4R,5R)-5-[6-[(3-chloro-4-fluorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54577330
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 175676082
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 118261046) is [(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](n2ccc3c(NCc4ccccc4)ncnc32)[C@@H](O)C1O.
What is the InChIKey of [(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is ZQRVDBZTPBIEOI-NYELBAIQSA-N. The full InChI is InChI=1S/C18H21N4O7P/c23-14-13(9-28-30(25,26)27)29-18(15(14)24)22-7-6-12-16(20-10-21-17(12)22)19-8-11-4-2-1-3-5-11/h1-7,10,13-15,18,23-24H,8-9H2,(H,19,20,21)(H2,25,26,27)/t13-,14?,15+,18-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 436.36 g/mol, XLogP of 0.77, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 118261046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).