3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione

C21H29FN5O5P — CID 58287971

IUPAC3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
SMILES[2H]CC1OC(n2cc3ccc(=O)[nH]c3nc2=O)C(F)C1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C21H29FN5O5P/c1-12(2)27(13(3)4)33(30-10-9-23-6)32-18-14(5)31-20(17(18)22)26-11-15-7-8-16(28)24-19(15)25-21(26)29/h7-8,11-14,17-18,20H,9-10H2,1-5H3,(H,24,25,28,29)/i5D
InChIKeyUHLFYHHBHZSLSD-UICOGKGYSA-N
MW482.47 g/mol
LogP3.01
Rot. Bonds10

About 3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione

3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione (PubChem CID 58287971) has the molecular formula C21H29FN5O5P and a molecular weight of 482.47 g/mol. Its IUPAC name is 3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
PubChem CID58287971
Molecular FormulaC21H29FN5O5P
Molecular Weight482.47 g/mol
Exact Mass482.20
IUPAC Name3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
SMILES[2H]CC1OC(n2cc3ccc(=O)[nH]c3nc2=O)C(F)C1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C21H29FN5O5P/c1-12(2)27(13(3)4)33(30-10-9-23-6)32-18-14(5)31-20(17(18)22)26-11-15-7-8-16(28)24-19(15)25-21(26)29/h7-8,11-14,17-18,20H,9-10H2,1-5H3,(H,24,25,28,29)/i5D
InChIKeyUHLFYHHBHZSLSD-UICOGKGYSA-N
XLogP3.01
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione?
The IUPAC name of 3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione (CID 58287971) is 3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione.
What is the SMILES notation for 3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione?
The canonical SMILES for 3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione is [2H]CC1OC(n2cc3ccc(=O)[nH]c3nc2=O)C(F)C1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.
What is the InChIKey of 3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione?
The InChIKey is UHLFYHHBHZSLSD-UICOGKGYSA-N. The full InChI is InChI=1S/C21H29FN5O5P/c1-12(2)27(13(3)4)33(30-10-9-23-6)32-18-14(5)31-20(17(18)22)26-11-15-7-8-16(28)24-19(15)25-21(26)29/h7-8,11-14,17-18,20H,9-10H2,1-5H3,(H,24,25,28,29)/i5D.
What are the key properties of 3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione?
3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione has a molecular weight of 482.47 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione is sourced from PubChem (CID 58287971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).