2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol

C14H23IN3O3P — CID 158348128

IUPAC2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
SMILESC=C1N=C(N)C(I)=CN1C1OC(CCP(=C)(C)C)C(O)C1O
InChIInChI=1S/C14H23IN3O3P/c1-8-17-13(16)9(15)7-18(8)14-12(20)11(19)10(21-14)5-6-22(2,3)4/h7,10-12,14,19-20H,1-2,5-6H2,3-4H3,(H2,16,17)
InChIKeyWRBOEVJFVLSEOQ-UHFFFAOYSA-N
MW439.23 g/mol
LogP0.95
Rot. Bonds4

About 2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol

2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol (PubChem CID 158348128) has the molecular formula C14H23IN3O3P and a molecular weight of 439.23 g/mol. Its IUPAC name is 2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
PubChem CID158348128
Molecular FormulaC14H23IN3O3P
Molecular Weight439.23 g/mol
Exact Mass439.05
IUPAC Name2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
SMILESC=C1N=C(N)C(I)=CN1C1OC(CCP(=C)(C)C)C(O)C1O
InChIInChI=1S/C14H23IN3O3P/c1-8-17-13(16)9(15)7-18(8)14-12(20)11(19)10(21-14)5-6-22(2,3)4/h7,10-12,14,19-20H,1-2,5-6H2,3-4H3,(H2,16,17)
InChIKeyWRBOEVJFVLSEOQ-UHFFFAOYSA-N
XLogP0.95
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.23
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 90275991
(2R,3R,4S,5R)-2-[4-amino-5-[[tert-butyl(dimethyl)silyl]methyl]-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 159452334
(3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methyloxolan-3-ol
CID 90275967
(3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol
CID 90275968
(2R,3R,4S,5R)-2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2S,3R,4S,5R)-2-(2-amino-6-methylidene-1H-pyrimidin-5-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolane-3,4-diol
CID 158348131
(2R,3R,4S)-2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2S,3R,4S)-2-(2-amino-6-methylidene-1H-pyrimidin-5-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S)-2-(5-amino-3-methylidene-1,2,4-triazin-2-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methyl-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolane-3,4-diol
CID 158348121
(3R,4S,5R)-2-[4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-ethyl-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-2-methyloxolane-3,4-diol;(3S,4R,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-methyloxolane-3,4-diol;(3R,4R,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-methyloxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 162191403
(2R,3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159935721
5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 90275943
(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159232284
(2R,3R,5S)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094042
(2R,3R,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094040

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The IUPAC name of 2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol (CID 158348128) is 2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol.
What is the SMILES notation for 2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The canonical SMILES for 2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol is C=C1N=C(N)C(I)=CN1C1OC(CCP(=C)(C)C)C(O)C1O.
What is the InChIKey of 2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The InChIKey is WRBOEVJFVLSEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN3O3P/c1-8-17-13(16)9(15)7-18(8)14-12(20)11(19)10(21-14)5-6-22(2,3)4/h7,10-12,14,19-20H,1-2,5-6H2,3-4H3,(H2,16,17).
What are the key properties of 2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol has a molecular weight of 439.23 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol is sourced from PubChem (CID 158348128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).