[(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C32H35N3O8 — CID 67328476

IUPAC[(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCOC1(OC)C=CC(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](N)[C@@H]2OC(C)=O)(c2ccccc2)c2ccccc2)=CC1
InChIInChI=1S/C32H35N3O8/c1-21(36)42-28-25(43-29(27(28)33)35-19-16-26(37)34-30(35)38)20-41-32(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-17-31(39-2,40-3)18-15-24/h4-17,19,25,27-29H,18,20,33H2,1-3H3,(H,34,37,38)/t25-,27-,28-,29-/m1/s1
InChIKeyDBEKJYUAWIEWGT-YXINZVNLSA-N
MW589.65 g/mol
LogP2.53
Rot. Bonds10

About [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 67328476) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID67328476
Molecular FormulaC32H35N3O8
Molecular Weight589.65 g/mol
Exact Mass589.24
IUPAC Name[(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCOC1(OC)C=CC(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](N)[C@@H]2OC(C)=O)(c2ccccc2)c2ccccc2)=CC1
InChIInChI=1S/C32H35N3O8/c1-21(36)42-28-25(43-29(27(28)33)35-19-16-26(37)34-30(35)38)20-41-32(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-17-31(39-2,40-3)18-15-24/h4-17,19,25,27-29H,18,20,33H2,1-3H3,(H,34,37,38)/t25-,27-,28-,29-/m1/s1
InChIKeyDBEKJYUAWIEWGT-YXINZVNLSA-N
XLogP2.53
TPSA144.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate with MolForge

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Related Compounds

1-[(2R,3S,4S,5R)-3-amino-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10793298
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
[(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate
CID 23245628
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 12718291
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163284979
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[(2R,3R,4R,5R)-2-[(1,1-dimethoxy-2,2,2-triphenylethoxy)methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxyethoxy)oxolan-3-yl] acetate
CID 54226087
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 14703686
1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14161815
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 67328476) is [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is COC1(OC)C=CC(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](N)[C@@H]2OC(C)=O)(c2ccccc2)c2ccccc2)=CC1.
What is the InChIKey of [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is DBEKJYUAWIEWGT-YXINZVNLSA-N. The full InChI is InChI=1S/C32H35N3O8/c1-21(36)42-28-25(43-29(27(28)33)35-19-16-26(37)34-30(35)38)20-41-32(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-17-31(39-2,40-3)18-15-24/h4-17,19,25,27-29H,18,20,33H2,1-3H3,(H,34,37,38)/t25-,27-,28-,29-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 589.65 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-amino-2-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-diphenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 67328476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).