(2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol

C47H46N4O6 — CID 130443400

IUPAC(2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol
SMILESCOc1ccc(CO[C@H]2[C@@H](O)[C@H](c3cn(COCc4ccccc4)c4c(OC)ncnc34)N[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H46N4O6/c1-53-38-25-23-34(24-26-38)29-56-45-40(30-57-47(35-17-9-4-10-18-35,36-19-11-5-12-20-36)37-21-13-6-14-22-37)50-42(44(45)52)39-27-51(32-55-28-33-15-7-3-8-16-33)43-41(39)48-31-49-46(43)54-2/h3-27,31,40,42,44-45,50,52H,28-30,32H2,1-2H3/t40-,42+,44+,45-/m1/s1
InChIKeyFHYPTKIFZQVCQD-GXNKVNJTSA-N
MW762.91 g/mol
LogP7.59
Rot. Bonds16

About (2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol

(2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol (PubChem CID 130443400) has the molecular formula C47H46N4O6 and a molecular weight of 762.91 g/mol. Its IUPAC name is (2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol
PubChem CID130443400
Molecular FormulaC47H46N4O6
Molecular Weight762.91 g/mol
Exact Mass762.34
IUPAC Name(2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol
SMILESCOc1ccc(CO[C@H]2[C@@H](O)[C@H](c3cn(COCc4ccccc4)c4c(OC)ncnc34)N[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H46N4O6/c1-53-38-25-23-34(24-26-38)29-56-45-40(30-57-47(35-17-9-4-10-18-35,36-19-11-5-12-20-36)37-21-13-6-14-22-37)50-42(44(45)52)39-27-51(32-55-28-33-15-7-3-8-16-33)43-41(39)48-31-49-46(43)54-2/h3-27,31,40,42,44-45,50,52H,28-30,32H2,1-2H3/t40-,42+,44+,45-/m1/s1
InChIKeyFHYPTKIFZQVCQD-GXNKVNJTSA-N
XLogP7.59
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol?
The IUPAC name of (2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol (CID 130443400) is (2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol is COc1ccc(CO[C@H]2[C@@H](O)[C@H](c3cn(COCc4ccccc4)c4c(OC)ncnc34)N[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol?
The InChIKey is FHYPTKIFZQVCQD-GXNKVNJTSA-N. The full InChI is InChI=1S/C47H46N4O6/c1-53-38-25-23-34(24-26-38)29-56-45-40(30-57-47(35-17-9-4-10-18-35,36-19-11-5-12-20-36)37-21-13-6-14-22-37)50-42(44(45)52)39-27-51(32-55-28-33-15-7-3-8-16-33)43-41(39)48-31-49-46(43)54-2/h3-27,31,40,42,44-45,50,52H,28-30,32H2,1-2H3/t40-,42+,44+,45-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol?
(2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol has a molecular weight of 762.91 g/mol, XLogP of 7.59, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-2-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-5-(trityloxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 130443400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).