(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one

C33H31N3O6 — CID 71812309

IUPAC(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one
SMILESO=C1C[C@H](c2cn(COCc3ccccc3)c3c(OCc4ccccc4)nc(OCc4ccccc4)nc23)O[C@@H]1CO
InChIInChI=1S/C33H31N3O6/c37-18-29-27(38)16-28(42-29)26-17-36(22-39-19-23-10-4-1-5-11-23)31-30(26)34-33(41-21-25-14-8-3-9-15-25)35-32(31)40-20-24-12-6-2-7-13-24/h1-15,17,28-29,37H,16,18-22H2/t28-,29-/m1/s1
InChIKeyVBWOTHVKBGXPSZ-FQLXRVMXSA-N
MW565.63 g/mol
LogP5.16
Rot. Bonds12

About (2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one

(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one (PubChem CID 71812309) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is (2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one.

Molecular Properties

Compound Name(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one
PubChem CID71812309
Molecular FormulaC33H31N3O6
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC Name(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one
SMILESO=C1C[C@H](c2cn(COCc3ccccc3)c3c(OCc4ccccc4)nc(OCc4ccccc4)nc23)O[C@@H]1CO
InChIInChI=1S/C33H31N3O6/c37-18-29-27(38)16-28(42-29)26-17-36(22-39-19-23-10-4-1-5-11-23)31-30(26)34-33(41-21-25-14-8-3-9-15-25)35-32(31)40-20-24-12-6-2-7-13-24/h1-15,17,28-29,37H,16,18-22H2/t28-,29-/m1/s1
InChIKeyVBWOTHVKBGXPSZ-FQLXRVMXSA-N
XLogP5.16
TPSA104.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(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
(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 118446192
(2R,5R)-2-(hydroxymethyl)-5-pyridin-2-yloxolan-3-one
CID 10631623
1-(phenylmethoxymethyl)pyrazin-2-one
CID 130538606
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
7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine
CID 101343033
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
2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol
CID 67024006
3-(hydroxymethyl)-3,4-dihydro-1,2,4-triazol-5-one;3-(phenylmethoxymethyl)-3,4-dihydro-1,2,4-triazol-5-one
CID 161227641
1-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one
CID 102940740
3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine
CID 174111139
oxiran-2-ylmethanol;phenylmethoxymethylbenzene
CID 87861777

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one?
The IUPAC name of (2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one (CID 71812309) is (2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one.
What is the SMILES notation for (2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one?
The canonical SMILES for (2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one is O=C1C[C@H](c2cn(COCc3ccccc3)c3c(OCc4ccccc4)nc(OCc4ccccc4)nc23)O[C@@H]1CO.
What is the InChIKey of (2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one?
The InChIKey is VBWOTHVKBGXPSZ-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H31N3O6/c37-18-29-27(38)16-28(42-29)26-17-36(22-39-19-23-10-4-1-5-11-23)31-30(26)34-33(41-21-25-14-8-3-9-15-25)35-32(31)40-20-24-12-6-2-7-13-24/h1-15,17,28-29,37H,16,18-22H2/t28-,29-/m1/s1.
What are the key properties of (2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one?
(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one has a molecular weight of 565.63 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one is sourced from PubChem (CID 71812309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).