(1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol

C25H31N3O5 — CID 118446196

IUPAC(1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol
SMILESC=CCO[C@@H]1[C@H](O)[C@@H](COC)C[C@H]1c1cn(COCc2ccccc2)c2c(OC)ncnc12
InChIInChI=1S/C25H31N3O5/c1-4-10-33-24-19(11-18(14-30-2)23(24)29)20-12-28(16-32-13-17-8-6-5-7-9-17)22-21(20)26-15-27-25(22)31-3/h4-9,12,15,18-19,23-24,29H,1,10-11,13-14,16H2,2-3H3/t18-,19+,23-,24+/m1/s1
InChIKeyPOJOTSMVFZXLCP-LZFFWASXSA-N
MW453.54 g/mol
LogP3.30
Rot. Bonds11

About (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol

(1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol (PubChem CID 118446196) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol
PubChem CID118446196
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol
SMILESC=CCO[C@@H]1[C@H](O)[C@@H](COC)C[C@H]1c1cn(COCc2ccccc2)c2c(OC)ncnc12
InChIInChI=1S/C25H31N3O5/c1-4-10-33-24-19(11-18(14-30-2)23(24)29)20-12-28(16-32-13-17-8-6-5-7-9-17)22-21(20)26-15-27-25(22)31-3/h4-9,12,15,18-19,23-24,29H,1,10-11,13-14,16H2,2-3H3/t18-,19+,23-,24+/m1/s1
InChIKeyPOJOTSMVFZXLCP-LZFFWASXSA-N
XLogP3.30
TPSA87.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol with MolForge

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]oxolane-3,4-diol
CID 46874231
(3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874229
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol
CID 155537423
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-phenylmethoxypurin-9-yl)oxolane-3,4-diol
CID 44451142
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(3-methoxyphenyl)purin-9-yl]oxolane-3,4-diol
CID 46874230
2-[1-Ethyl-2-[hydroxy(diphenyl)methyl]imidazo[4,5-c]pyridin-6-yl]oxyethanol
CID 126726480
3-[1-Ethyl-2-[hydroxy(diphenyl)methyl]imidazo[4,5-c]pyridin-6-yl]oxypropan-1-ol
CID 126726482
2-[3-Ethyl-2-[hydroxy(diphenyl)methyl]imidazo[4,5-c]pyridin-6-yl]oxyethanol
CID 126726489
2-[3-Ethyl-2-[hydroxy(diphenyl)methyl]imidazo[4,5-c]pyridin-4-yl]oxyethanol
CID 126726496
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-9-yl]tetrahydrofuran-3,4-diol
CID 9863587
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxy-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diol
CID 76321929
3-[3-Ethyl-2-[hydroxy(diphenyl)methyl]imidazo[4,5-c]pyridin-6-yl]oxypropan-1-ol
CID 126726487

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol?
The IUPAC name of (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol (CID 118446196) is (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol?
The canonical SMILES for (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol is C=CCO[C@@H]1[C@H](O)[C@@H](COC)C[C@H]1c1cn(COCc2ccccc2)c2c(OC)ncnc12.
What is the InChIKey of (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol?
The InChIKey is POJOTSMVFZXLCP-LZFFWASXSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-4-10-33-24-19(11-18(14-30-2)23(24)29)20-12-28(16-32-13-17-8-6-5-7-9-17)22-21(20)26-15-27-25(22)31-3/h4-9,12,15,18-19,23-24,29H,1,10-11,13-14,16H2,2-3H3/t18-,19+,23-,24+/m1/s1.
What are the key properties of (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol?
(1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol has a molecular weight of 453.54 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol is sourced from PubChem (CID 118446196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).