1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C33H46N2O8Si — CID 10627755

IUPAC1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@](C[C@@H](O)CO[Si](C)(C)C(C)(C)C)(OCc3ccccc3)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C33H46N2O8Si/c1-23-18-35(31(39)34-29(23)38)30-28(37)33(41-20-25-15-11-8-12-16-25,17-26(36)21-42-44(5,6)32(2,3)4)27(43-30)22-40-19-24-13-9-7-10-14-24/h7-16,18,26-28,30,36-37H,17,19-22H2,1-6H3,(H,34,38,39)/t26-,27-,28-,30-,33-/m1/s1
InChIKeyTUGVIMNQRQYBSR-GAGSTBKVSA-N
MW626.82 g/mol
LogP4.05
Rot. Bonds13

About 1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10627755) has the molecular formula C33H46N2O8Si and a molecular weight of 626.82 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID10627755
Molecular FormulaC33H46N2O8Si
Molecular Weight626.82 g/mol
Exact Mass626.30
IUPAC Name1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@](C[C@@H](O)CO[Si](C)(C)C(C)(C)C)(OCc3ccccc3)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C33H46N2O8Si/c1-23-18-35(31(39)34-29(23)38)30-28(37)33(41-20-25-15-11-8-12-16-25,17-26(36)21-42-44(5,6)32(2,3)4)27(43-30)22-40-19-24-13-9-7-10-14-24/h7-16,18,26-28,30,36-37H,17,19-22H2,1-6H3,(H,34,38,39)/t26-,27-,28-,30-,33-/m1/s1
InChIKeyTUGVIMNQRQYBSR-GAGSTBKVSA-N
XLogP4.05
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.82
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate
CID 11307316
5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione
CID 11487746
3-[(2R,3S,4S,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]propyl 4-methylbenzenesulfonate
CID 10722914
[(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate
CID 10578272
1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139092300
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714
1-[(2R,3aR,4R,5S,6R,6aR)-4,5-dihydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10896129
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
1-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 101342561
[(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate
CID 137325605
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
1-[(2R,3R,4S,5R)-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10532186

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10627755) is 1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@](C[C@@H](O)CO[Si](C)(C)C(C)(C)C)(OCc3ccccc3)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is TUGVIMNQRQYBSR-GAGSTBKVSA-N. The full InChI is InChI=1S/C33H46N2O8Si/c1-23-18-35(31(39)34-29(23)38)30-28(37)33(41-20-25-15-11-8-12-16-25,17-26(36)21-42-44(5,6)32(2,3)4)27(43-30)22-40-19-24-13-9-7-10-14-24/h7-16,18,26-28,30,36-37H,17,19-22H2,1-6H3,(H,34,38,39)/t26-,27-,28-,30-,33-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 626.82 g/mol, XLogP of 4.05, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10627755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).