N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

C23H37N4O5P — CID 174098078

IUPACN-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
SMILESCC[C@H]1O[C@@H](n2ccc(NC(=O)C(C)C)nc2=O)CC1O[P@@]1O[C@H]2CCCCCCC2N1C
InChIInChI=1S/C23H37N4O5P/c1-5-17-19(32-33-26(4)16-10-8-6-7-9-11-18(16)31-33)14-21(30-17)27-13-12-20(25-23(27)29)24-22(28)15(2)3/h12-13,15-19,21H,5-11,14H2,1-4H3,(H,24,25,28,29)/t16?,17-,18+,19?,21-,33-/m1/s1
InChIKeyCSRWMBGUZGJARQ-YMSYFMPPSA-N
MW480.55 g/mol
LogP4.20
Rot. Bonds6

About N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (PubChem CID 174098078) has the molecular formula C23H37N4O5P and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
PubChem CID174098078
Molecular FormulaC23H37N4O5P
Molecular Weight480.55 g/mol
Exact Mass480.25
IUPAC NameN-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
SMILESCC[C@H]1O[C@@H](n2ccc(NC(=O)C(C)C)nc2=O)CC1O[P@@]1O[C@H]2CCCCCCC2N1C
InChIInChI=1S/C23H37N4O5P/c1-5-17-19(32-33-26(4)16-10-8-6-7-9-11-18(16)31-33)14-21(30-17)27-13-12-20(25-23(27)29)24-22(28)15(2)3/h12-13,15-19,21H,5-11,14H2,1-4H3,(H,24,25,28,29)/t16?,17-,18+,19?,21-,33-/m1/s1
InChIKeyCSRWMBGUZGJARQ-YMSYFMPPSA-N
XLogP4.20
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide with MolForge

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Related Compounds

N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 167636286
N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 167608437
N-[1-[4-[[(3aS,7aS)-7a-methyl-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide;(3aS,7aS)-2-chloro-7a-methyl-3-propan-2-yl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphole;N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 167678242
N-[1-[(2R,5R)-4-[[(1R,3R,3aS)-3-(2-methoxy-4-methylphenyl)-3-methyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 174098038
1-[(2R,4R,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(2R,4R,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide;N-[1-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 158221248
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 137369286
(3aS)-1-chlorospiro[4,5,6,7-tetrahydro-3aH-[1,3,2]oxazaphospholo[3,4-a]pyridine-3,1'-cyclopentane];N-[1-[(2R,5R)-4-[(1S,3aS)-spiro[4,5,6,7-tetrahydro-3aH-[1,3,2]oxazaphospholo[3,4-a]pyridine-3,1'-cyclopentane]-1-yl]oxy-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide;N-[1-[(2R,5R)-4-[(3aS)-spiro[4,5,6,7-tetrahydro-3aH-[1,3,2]oxazaphospholo[3,4-a]pyridine-3,1'-cyclopentane]-1-yl]oxy-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide;N,N-diethylethanamine;N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide;methane;1-[(2S)-piperidin-2-yl]cyclopentan-1-ol
CID 167670361
(3aR)-1-chlorospiro[3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole-3,1'-cyclopentane];N-[1-[(2R,5R)-4-[(1S,3aR)-spiro[3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole-3,1'-cyclopentane]-1-yl]oxy-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide;N,N-diethylethanamine;N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide;methane;1-[(2R)-pyrrolidin-2-yl]cyclopentan-1-ol
CID 167573752
N-[1-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide;N-[1-[(2R,3S,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 164972568
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid
CID 71434931

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (CID 174098078) is N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is CC[C@H]1O[C@@H](n2ccc(NC(=O)C(C)C)nc2=O)CC1O[P@@]1O[C@H]2CCCCCCC2N1C.
What is the InChIKey of N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?
The InChIKey is CSRWMBGUZGJARQ-YMSYFMPPSA-N. The full InChI is InChI=1S/C23H37N4O5P/c1-5-17-19(32-33-26(4)16-10-8-6-7-9-11-18(16)31-33)14-21(30-17)27-13-12-20(25-23(27)29)24-22(28)15(2)3/h12-13,15-19,21H,5-11,14H2,1-4H3,(H,24,25,28,29)/t16?,17-,18+,19?,21-,33-/m1/s1.
What are the key properties of N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?
N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 480.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,5R)-4-[[(2R,9aS)-3-methyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 174098078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).