1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C22H37N5O9P2 — CID 177266845

IUPAC1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILES[C-]#[N+]CCOP(OC1C(OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1/N=C(\C)P(=O)(OC)OC)N(C(C)C)C(C)C
InChIInChI=1S/C22H37N5O9P2/c1-14(2)27(15(3)4)37(34-13-11-23-6)36-18-19(31-7)21(26-12-10-17(28)25-22(26)29)35-20(18)24-16(5)38(30,32-8)33-9/h10,12,14-15,18-21H,11,13H2,1-5,7-9H3,(H,25,28,29)/b24-16+/t18?,19?,20-,21+,37?/m0/s1
InChIKeyHASYPWGUVXIHPN-XQTWJQACSA-N
MW577.51 g/mol
LogP2.98
Rot. Bonds14

About 1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 177266845) has the molecular formula C22H37N5O9P2 and a molecular weight of 577.51 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID177266845
Molecular FormulaC22H37N5O9P2
Molecular Weight577.51 g/mol
Exact Mass577.21
IUPAC Name1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILES[C-]#[N+]CCOP(OC1C(OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1/N=C(\C)P(=O)(OC)OC)N(C(C)C)C(C)C
InChIInChI=1S/C22H37N5O9P2/c1-14(2)27(15(3)4)37(34-13-11-23-6)36-18-19(31-7)21(26-12-10-17(28)25-22(26)29)35-20(18)24-16(5)38(30,32-8)33-9/h10,12,14-15,18-21H,11,13H2,1-5,7-9H3,(H,25,28,29)/b24-16+/t18?,19?,20-,21+,37?/m0/s1
InChIKeyHASYPWGUVXIHPN-XQTWJQACSA-N
XLogP2.98
TPSA147.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate
CID 153419796
1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159009901
3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118234225
3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 142299843
1-[(2R,3R,4R,5R)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58498247
2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate
CID 178051971
3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[ethoxy(methyl)phosphoryl]cyclopropyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 159139017
3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052223
1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71021956
2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate
CID 178052013
1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158698712
[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl N-pent-4-ynylcarbamate
CID 51354618

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 177266845) is 1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is [C-]#[N+]CCOP(OC1C(OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1/N=C(\C)P(=O)(OC)OC)N(C(C)C)C(C)C.
What is the InChIKey of 1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is HASYPWGUVXIHPN-XQTWJQACSA-N. The full InChI is InChI=1S/C22H37N5O9P2/c1-14(2)27(15(3)4)37(34-13-11-23-6)36-18-19(31-7)21(26-12-10-17(28)25-22(26)29)35-20(18)24-16(5)38(30,32-8)33-9/h10,12,14-15,18-21H,11,13H2,1-5,7-9H3,(H,25,28,29)/b24-16+/t18?,19?,20-,21+,37?/m0/s1.
What are the key properties of 1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 577.51 g/mol, XLogP of 2.98, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 177266845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).