2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol

C20H26N4O5 — CID 67024006

IUPAC2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol
SMILESCOc1ncnc2c(N(C)C(CO)(CO)CO)cn(COCc3ccccc3)c12
InChIInChI=1S/C20H26N4O5/c1-23(20(10-25,11-26)12-27)16-8-24(14-29-9-15-6-4-3-5-7-15)18-17(16)21-13-22-19(18)28-2/h3-8,13,25-27H,9-12,14H2,1-2H3
InChIKeyVTCGGXOUJRWGOC-UHFFFAOYSA-N
MW402.45 g/mol
LogP0.77
Rot. Bonds10

About 2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol

2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol (PubChem CID 67024006) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol
PubChem CID67024006
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol
SMILESCOc1ncnc2c(N(C)C(CO)(CO)CO)cn(COCc3ccccc3)c12
InChIInChI=1S/C20H26N4O5/c1-23(20(10-25,11-26)12-27)16-8-24(14-29-9-15-6-4-3-5-7-15)18-17(16)21-13-22-19(18)28-2/h3-8,13,25-27H,9-12,14H2,1-2H3
InChIKeyVTCGGXOUJRWGOC-UHFFFAOYSA-N
XLogP0.77
TPSA113.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 118446192
(1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
CID 158014831
tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11145972
O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
CID 118446194
lithium 7-methoxy-1-(phenylmethoxymethyl)-3H-pyrrolo[2,3-c]pyridin-3-ide
CID 18741360
2-(hydroxymethyl)-2-[2-[4-methoxy-5-(phosphanylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]ethyl]propane-1,3-diol
CID 58287032
6-methoxy-1-(phenylmethoxymethyl)-4,7-dihydrobenzimidazole
CID 73292795
5-phenyl-7-(2-phenylmethoxyethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 11646472
[(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol
CID 71813468
3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
CID 71267645
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol (CID 67024006) is 2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol is COc1ncnc2c(N(C)C(CO)(CO)CO)cn(COCc3ccccc3)c12.
What is the InChIKey of 2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol?
The InChIKey is VTCGGXOUJRWGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-23(20(10-25,11-26)12-27)16-8-24(14-29-9-15-6-4-3-5-7-15)18-17(16)21-13-22-19(18)28-2/h3-8,13,25-27H,9-12,14H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol?
2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol has a molecular weight of 402.45 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol is sourced from PubChem (CID 67024006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).