7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C32H31N3O7 — CID 171465940

IUPAC7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(=O)[nH]cnc43)[C@@H](O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H31N3O7/c1-39-23-12-8-21(9-13-23)32(20-6-4-3-5-7-20,22-10-14-24(40-2)15-11-22)41-18-26-27(36)28(37)31(42-26)35-17-16-25-29(35)33-19-34-30(25)38/h3-17,19,26-28,31,36-37H,18H2,1-2H3,(H,33,34,38)/t26-,27?,28+,31-/m1/s1
InChIKeyOTLSOHRGHJUYIK-BWDKCSSBSA-N
MW569.61 g/mol
LogP3.37
Rot. Bonds9

About 7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 171465940) has the molecular formula C32H31N3O7 and a molecular weight of 569.61 g/mol. Its IUPAC name is 7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID171465940
Molecular FormulaC32H31N3O7
Molecular Weight569.61 g/mol
Exact Mass569.22
IUPAC Name7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(=O)[nH]cnc43)[C@@H](O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H31N3O7/c1-39-23-12-8-21(9-13-23)32(20-6-4-3-5-7-20,22-10-14-24(40-2)15-11-22)41-18-26-27(36)28(37)31(42-26)35-17-16-25-29(35)33-19-34-30(25)38/h3-17,19,26-28,31,36-37H,18H2,1-2H3,(H,33,34,38)/t26-,27?,28+,31-/m1/s1
InChIKeyOTLSOHRGHJUYIK-BWDKCSSBSA-N
XLogP3.37
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
CID 122446943
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 25228406
(2R,4R,5R,6R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15693464
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 171465940) is 7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc4c(=O)[nH]cnc43)[C@@H](O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OTLSOHRGHJUYIK-BWDKCSSBSA-N. The full InChI is InChI=1S/C32H31N3O7/c1-39-23-12-8-21(9-13-23)32(20-6-4-3-5-7-20,22-10-14-24(40-2)15-11-22)41-18-26-27(36)28(37)31(42-26)35-17-16-25-29(35)33-19-34-30(25)38/h3-17,19,26-28,31,36-37H,18H2,1-2H3,(H,33,34,38)/t26-,27?,28+,31-/m1/s1.
What are the key properties of 7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 569.61 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 171465940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).