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

C18H21N4O7P — CID 118213565

IUPAC[5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1OC(C2C=Nc3c(NCc4ccccc4)ncnc32)C(O)C1O
InChIInChI=1S/C18H21N4O7P/c23-15-12(8-28-30(25,26)27)29-17(16(15)24)11-7-19-14-13(11)21-9-22-18(14)20-6-10-4-2-1-3-5-10/h1-5,7,9,11-12,15-17,23-24H,6,8H2,(H,20,21,22)(H2,25,26,27)
InChIKeyANIXDDSCDOMDLI-UHFFFAOYSA-N
MW436.36 g/mol
LogP0.49
Rot. Bonds7

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

[5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 118213565) has the molecular formula C18H21N4O7P and a molecular weight of 436.36 g/mol. Its IUPAC name is [5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID118213565
Molecular FormulaC18H21N4O7P
Molecular Weight436.36 g/mol
Exact Mass436.11
IUPAC Name[5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1OC(C2C=Nc3c(NCc4ccccc4)ncnc32)C(O)C1O
InChIInChI=1S/C18H21N4O7P/c23-15-12(8-28-30(25,26)27)29-17(16(15)24)11-7-19-14-13(11)21-9-22-18(14)20-6-10-4-2-1-3-5-10/h1-5,7,9,11-12,15-17,23-24H,6,8H2,(H,20,21,22)(H2,25,26,27)
InChIKeyANIXDDSCDOMDLI-UHFFFAOYSA-N
XLogP0.49
TPSA166.62 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 ≤ 50.49
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,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118261046
N-[(3-bromophenyl)methyl]-7H-purin-6-amine;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90450190
[[(2R,3S,4R,5R)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 162532937
[[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155228280
[(2R,3S,4R)-3,4-dihydroxy-5-[4-[(7H-purin-6-ylamino)methyl]phenoxy]oxolan-2-yl]methyl dihydrogen phosphate
CID 90450163
(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)-5-[6-[(3-chloro-4-fluorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54577330
[(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,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)
CID 57365904
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253731

Frequently Asked Questions

What is the IUPAC name of [5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 118213565) is [5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OCC1OC(C2C=Nc3c(NCc4ccccc4)ncnc32)C(O)C1O.
What is the InChIKey of [5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is ANIXDDSCDOMDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N4O7P/c23-15-12(8-28-30(25,26)27)29-17(16(15)24)11-7-19-14-13(11)21-9-22-18(14)20-6-10-4-2-1-3-5-10/h1-5,7,9,11-12,15-17,23-24H,6,8H2,(H,20,21,22)(H2,25,26,27).
What are the key properties of [5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 436.36 g/mol, XLogP of 0.49, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(benzylamino)-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 118213565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).